ChemSpider 2D Image | MFCD00774098 | C13H19Cl2NO

MFCD00774098

  • Molecular FormulaC13H19Cl2NO
  • Average mass276.202 Da
  • Monoisotopic mass275.084381 Da
  • ChemSpider ID2126219

More details:

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

(3-(2,2-DICHLORO-VINYL)-2,2-DIMETHYL-CYCLOPROPYL)-PIPERIDIN-1-YL-METHANONE
[3-(2,2-Dichlorovinyl)-2,2-dimethylcyclopropyl](1-piperidinyl)methanone [ACD/IUPAC Name]
[3-(2,2-Dichlorovinyl)-2,2-diméthylcyclopropyl](1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
[3-(2,2-Dichlorvinyl)-2,2-dimethylcyclopropyl](1-piperidinyl)methanon [German] [ACD/IUPAC Name]
Methanone, [3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]-1-piperidinyl- [ACD/Index Name]
MFCD00774098
[3-(2,2-Dichloro-vinyl)-2,2-dimethyl-cyclopropyl]-piperidin-1-yl-methanone
1-{[3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropyl]carbonyl}piperidine
3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropyl piperidyl ketone

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

IFLab1_000397 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 377.8±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 182.3±25.1 °C
Index of Refraction: 1.583
Molar Refractivity: 73.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 525.35
ACD/KOC (pH 5.5): 3082.47
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 525.35
ACD/KOC (pH 7.4): 3082.47
Polar Surface Area: 20 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 218.4±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00022 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):  4.669
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.883 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.18E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.787E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -5.674  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4195
   Biowin2 (Non-Linear Model)     :   0.0253
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9761  (months      )
   Biowin4 (Primary Survey Model) :   3.3000  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2174
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8492
 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):  0.0293 Pa (0.00022 mm Hg)
  Log Koa (Koawin est  ): 9.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000102 
       Octanol/air (Koa) model:  0.00171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00368 
       Mackay model           :  0.00812 
       Octanol/air (Koa) model:  0.121 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.0565 E-12 cm3/molecule-sec
      Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.883 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.023261 E-17 cm3/molecule-sec
      Half-Life =    49.268 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0059 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6123
      Log Koc:  3.787 

 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 = 2.507 (BCF = 321.6)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  5.18E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.879E+004  hours   (782.8 days)
    Half-Life from Model Lake : 2.051E+005  hours   (8545 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.105           7.72         1000       
   Water     10.8            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  4.91            1.3e+004     0          
     Persistence Time: 2.12e+003 hr

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