ChemSpider 2D Image | 1-Phenylcyclopropanamine | C9H11N

1-Phenylcyclopropanamine

  • Molecular FormulaC9H11N
  • Average mass133.190 Da
  • Monoisotopic mass133.089142 Da
  • ChemSpider ID168806

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

1-Phenylcyclopropanamin [German] [ACD/IUPAC Name]
1-Phenylcyclopropanamine [ACD/IUPAC Name]
1-Phénylcyclopropanamine [French] [ACD/IUPAC Name]
Cyclopropanamine, 1-phenyl- [ACD/Index Name]
(1-phenylcyclopropyl)amine
(1-phenylcyclopropyl)amine hydrochloride
[41049-53-0]
1-phenyl cyclopropylamine
1-Phenylcyclopropan-1-amine
1-PHENYLCYCLOPROPAN-1-AMINE|1-PHENYLCYCLOPROPAN-1-AMINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 211.4±19.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.8±3.0 kJ/mol
Flash Point: 85.5±16.8 °C
Index of Refraction: 1.591
Molar Refractivity: 41.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): -0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 2.24
ACD/KOC (pH 7.4): 43.74
Polar Surface Area: 26 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 123.4±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  216.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.128  (Modified Grain method)
    Subcooled liquid VP: 0.147 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):  2.499e+004
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7603.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.976E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -4.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7821
   Biowin2 (Non-Linear Model)     :   0.9091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7392  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5503  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4973
   Biowin6 (MITI Non-Linear Model):   0.4672
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1801
 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):  19.6 Pa (0.147 mm Hg)
  Log Koa (Koawin est  ): 6.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E-007 
       Octanol/air (Koa) model:  8.55E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.53E-006 
       Mackay model           :  1.22E-005 
       Octanol/air (Koa) model:  6.84E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.3523 E-12 cm3/molecule-sec
      Half-Life =     0.422 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.063 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.89E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  229.2
      Log Koc:  2.360 

 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 = 0.708 (BCF = 5.1)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1424  hours   (59.32 days)
    Half-Life from Model Lake : 1.563E+004  hours   (651.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.544           10.1         1000       
   Water     33.9            900          1000       
   Soil      65.5            1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 782 hr




                    

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