ChemSpider 2D Image | 2-Amino-N-[2-(1-cyclohexen-1-yl)ethyl]benzamide | C15H20N2O

2-Amino-N-[2-(1-cyclohexen-1-yl)ethyl]benzamide

  • Molecular FormulaC15H20N2O
  • Average mass244.332 Da
  • Monoisotopic mass244.157562 Da
  • ChemSpider ID1663554

More details:






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

2-Amino-N-[2-(1-cyclohexen-1-yl)ethyl]benzamid [German] [ACD/IUPAC Name]
2-Amino-N-[2-(1-cyclohexen-1-yl)ethyl]benzamide [ACD/IUPAC Name]
2-Amino-N-[2-(1-cyclohexén-1-yl)éthyl]benzamide [French] [ACD/IUPAC Name]
2-Amino-N-[2-(cyclohex-1-en-1-yl)ethyl]benzamide
Benzamide, 2-amino-N-[2-(1-cyclohexen-1-yl)ethyl]- [ACD/Index Name]
2-Amino-N-(2-(cyclohex-1-en-1-yl)ethyl)benzamide
2-amino-N-[2-(cyclohexen-1-yl)ethyl]benzamide
825657-70-3 [RN]
CHEMBRDG-BB 7941081
MFCD06624317 [MDL number]

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

ZINC02872345 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 450.9±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 226.5±26.8 °C
Index of Refraction: 1.580
Molar Refractivity: 74.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 267.60
ACD/KOC (pH 5.5): 1901.87
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 267.62
ACD/KOC (pH 7.4): 1902.07
Polar Surface Area: 55 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 222.3±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-008  (Modified Grain method)
    Subcooled liquid VP: 9.31E-007 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):  8.452
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  504.93 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.72E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.912E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -9.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6076
   Biowin2 (Non-Linear Model)     :   0.5801
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4701  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5923  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1710
   Biowin6 (MITI Non-Linear Model):   0.0721
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8929
 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):  0.000124 Pa (9.31E-007 mm Hg)
  Log Koa (Koawin est  ): 13.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0242 
       Octanol/air (Koa) model:  12.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.466 
       Mackay model           :  0.659 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.5123 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.563 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1534
      Log Koc:  3.186 

 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 = 2.436 (BCF = 273)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.72E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.6E+008  hours   (6.667E+006 days)
    Half-Life from Model Lake : 1.745E+009  hours   (7.273E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       8.9e-005        0.426        1000       
   Water     10.9            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  3.02            8.1e+003     0          
     Persistence Time: 1.89e+003 hr




                    

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