ChemSpider 2D Image | 2-Phenylcyclopropanamine | C9H11N

2-Phenylcyclopropanamine

  • Molecular FormulaC9H11N
  • Average mass133.190 Da
  • Monoisotopic mass133.089142 Da
  • ChemSpider ID5329

More details:






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

2-phenylcyclopropan-1-amine
2-Phenylcyclopropanamin [German] [ACD/IUPAC Name]
2-Phenylcyclopropanamine [ACD/IUPAC Name]
2-Phénylcyclopropanamine [French] [ACD/IUPAC Name]
54-97-7 [RN]
Cyclopropanamine, 2-phenyl- [ACD/Index Name]
(±)-trans-2-Phenylcyclopropamine
(±)-trans-2-Phenylcyclopropylamine
(±)-Tranylcypromine
(1R,2S)-2-Phenylcyclopropanamine [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 3195803 [DBID]
C07155 [DBID]
CCRIS 3344 [DBID]
HSDB 3404 [DBID]
HXA9ID52RQ [DBID]
KBio2_002078 [DBID]
KBio2_004646 [DBID]
KBio2_007214 [DBID]
KBio3_001876 [DBID]
KBioGR_001658 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 218.3±29.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.5±3.0 kJ/mol
Flash Point: 90.8±19.6 °C
Index of Refraction: 1.584
Molar Refractivity: 41.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): -1.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.63
Polar Surface Area: 26 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 125.0±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) =  1.57
    Log Kow (Exper. database match) =  1.58
       Exper. Ref:  Sangster (1993)
    Log Kow (Exper. database match) =  1.58
       Exper. Ref:  Hansch,C et al. (1995)
    Log Kow (Exper. database match) =  1.49
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.109  (Modified Grain method)
    BP  (exp database):  79-80 @ 1.5 mm Hg deg C
    Subcooled liquid VP: 0.117 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):  4.857e+004
       log Kow used: 1.49 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5397.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic 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]:  3.933E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (exp database)
  Log Kaw used:  -4.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.202
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0207
   Biowin2 (Non-Linear Model)     :   0.9901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8764  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6352  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4127
   Biowin6 (MITI Non-Linear Model):   0.3466
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5925
 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):  15.6 Pa (0.117 mm Hg)
  Log Koa (Koawin est  ): 6.202
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-007 
       Octanol/air (Koa) model:  3.91E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.95E-006 
       Mackay model           :  1.54E-005 
       Octanol/air (Koa) model:  3.13E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.2588 E-12 cm3/molecule-sec
      Half-Life =     0.407 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.888 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.12E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  248.1
      Log Koc:  2.395 

 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 = 0.447 (BCF = 2.801)
       log Kow used: 1.49 (expkow database)

 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:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       1.02            9.78         1000       
   Water     37.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.089           3.24e+003    0          
     Persistence Time: 397 hr




                    

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