ChemSpider 2D Image | CHEMBRDG-BB 6596931 | C12H21N

CHEMBRDG-BB 6596931

  • Molecular FormulaC12H21N
  • Average mass179.302 Da
  • Monoisotopic mass179.167404 Da
  • ChemSpider ID1403243

More details:

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

1-Cyclohexene-1-ethanamine, N-(cyclopropylmethyl)- [ACD/Index Name]
2-(1-Cyclohexen-1-yl)-N-(cyclopropylmethyl)ethanamin [German] [ACD/IUPAC Name]
2-(1-Cyclohexen-1-yl)-N-(cyclopropylmethyl)ethanamine [ACD/IUPAC Name]
2-(1-Cyclohexén-1-yl)-N-(cyclopropylméthyl)éthanamine [French] [ACD/IUPAC Name]
2-(cyclohex-1-en-1-yl)-N-(cyclopropylmethyl)ethanamine
356539-58-7 [RN]
CHEMBRDG-BB 6596931
N-(Cyclopropylmethyl)-1-cyclohexene-1-ethanamine
(2-cyclohex-1-en-1-ylethyl)(cyclopropylmethyl)amine
(2-Cyclohex-1-enyl-ethyl)-cyclopropylmethyl-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/15537674 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 267.1±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.5±3.0 kJ/mol
    Flash Point: 116.6±13.6 °C
    Index of Refraction: 1.509
    Molar Refractivity: 56.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.39
    ACD/LogD (pH 5.5): 0.44
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.61
    ACD/LogD (pH 7.4): 0.52
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.92
    Polar Surface Area: 12 Å2
    Polarizability: 22.5±0.5 10-24cm3
    Surface Tension: 35.0±3.0 dyne/cm
    Molar Volume: 189.9±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0126  (Modified Grain method)
    Subcooled liquid VP: 0.0181 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):  124.7
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  609.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.71E-005  atm-m3/mole
   Group Method:   2.18E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.384E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -2.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8160
   Biowin2 (Non-Linear Model)     :   0.8281
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8274  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6323  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4972
   Biowin6 (MITI Non-Linear Model):   0.4186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3372
 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):  2.41 Pa (0.0181 mm Hg)
  Log Koa (Koawin est  ): 6.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-006 
       Octanol/air (Koa) model:  2E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.49E-005 
       Mackay model           :  9.94E-005 
       Octanol/air (Koa) model:  0.00016 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.6693 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.722 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): 7.22E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6374
      Log Koc:  3.804 

 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 = 2.597 (BCF = 395)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        361  hours   (15.04 days)
    Half-Life from Model Lake :       4050  hours   (168.8 days)

 Removal In Wastewater Treatment:
    Total removal:              44.24  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.74  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0441          0.443        1000       
   Water     23              360          1000       
   Soil      71.5            720          1000       
   Sediment  5.41            3.24e+003    0          
     Persistence Time: 484 hr

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