ChemSpider 2D Image | Cyheptamide | C16H15NO

Cyheptamide

  • Molecular FormulaC16H15NO
  • Average mass237.296 Da
  • Monoisotopic mass237.115356 Da
  • ChemSpider ID22071

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

10,11-Dihydro-5H-dibenzo(a,d)cycloheptene-5-carboxamide
10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-carboxamid [German] [ACD/IUPAC Name]
10,11-Dihydro-5H-dibenzo[a,d][7]annulene-5-carboxamide [ACD/IUPAC Name]
10,11-Dihydro-5H-dibenzo[a,d][7]annulène-5-carboxamide [French] [ACD/IUPAC Name]
10,11-Dihydro-5H-dibenzo[a,d]cycloheptene-5-carboxamide
230-570-8 [EINECS]
5H-Dibenzo[a,d]cycloheptene-5-carboxamide, 10,11-dihydro- [ACD/Index Name]
6R22P8K61P
7199-29-3 [RN]
Cyheptamide [USAN]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2191 [DBID]
AY 8682 [DBID]
BRN 2273660 [DBID]
BS 7029 [DBID]
C4080_SIGMA [DBID]
D03628 [DBID]
ICI 51426 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      2204 (estimated with error: 83) NIST Spectra mainlib_352150, replib_137201, replib_248405

    • Retention Index (Normal Alkane):

      2266 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 7199293; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

    • Retention Index (Linear):

      2358.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 7199293; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 438.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.6±3.0 kJ/mol
Flash Point: 219.2±28.7 °C
Index of Refraction: 1.621
Molar Refractivity: 71.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 121.50
ACD/KOC (pH 5.5): 1080.79
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 121.50
ACD/KOC (pH 7.4): 1080.79
Polar Surface Area: 43 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 202.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.89E-008  (Modified Grain method)
    MP  (exp database):  193.5 deg C
    Subcooled liquid VP: 2.88E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.297
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.445 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.553E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -8.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.956
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0087
   Biowin2 (Non-Linear Model)     :   0.9831
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3960  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5052  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0774
   Biowin6 (MITI Non-Linear Model):   0.0784
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8202
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000384 Pa (2.88E-006 mm Hg)
  Log Koa (Koawin est  ): 11.956
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00781 
       Octanol/air (Koa) model:  0.222 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.22 
       Mackay model           :  0.385 
       Octanol/air (Koa) model:  0.947 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.4135 E-12 cm3/molecule-sec
      Half-Life =     0.614 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.371 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.302 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.991E+004
      Log Koc:  4.476 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.735 (BCF = 54.31)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.307E+007  hours   (9.611E+005 days)
    Half-Life from Model Lake : 2.516E+008  hours   (1.048E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000494        14.7         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.403           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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