ChemSpider 2D Image | (E)-N-(3-Phenyl-2-butenyl)cyclopropanamine | C13H17N

(E)-N-(3-Phenyl-2-butenyl)cyclopropanamine

  • Molecular FormulaC13H17N
  • Average mass187.281 Da
  • Monoisotopic mass187.136093 Da
  • ChemSpider ID4943208

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N-(3-Phenyl-2-butenyl)cyclopropanamine
Cyclopropanamine, N-(3-phenyl-2-butenyl)-, (E)-
Cyclopropanamine, N-[(2E)-3-phenyl-2-buten-1-yl]- [ACD/Index Name]
N-[(2E)-3-Phenyl-2-buten-1-yl]cyclopropanamin [German] [ACD/IUPAC Name]
N-[(2E)-3-Phenyl-2-buten-1-yl]cyclopropanamine [ACD/IUPAC Name]
N-[(2E)-3-Phényl-2-butén-1-yl]cyclopropanamine [French] [ACD/IUPAC Name]
(E)-N-(3-Phenylbut-2-en-1-yl)cyclopropanamine
142798-24-1 [RN]
Cph-butene

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

Density: 1.0±0.1 g/cm3
Boiling Point: 309.7±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.0±3.0 kJ/mol
Flash Point: 146.6±17.8 °C
Index of Refraction: 1.556
Molar Refractivity: 60.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.55
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 12.54
ACD/KOC (pH 7.4): 129.80
Polar Surface Area: 12 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 37.4±5.0 dyne/cm
Molar Volume: 187.9±5.0 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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00319  (Modified Grain method)
    Subcooled liquid VP: 0.00498 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):  397.5
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  457.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.978E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -4.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9403
   Biowin2 (Non-Linear Model)     :   0.9630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8317  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6257  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3373
   Biowin6 (MITI Non-Linear Model):   0.1488
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4267
 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):  0.664 Pa (0.00498 mm Hg)
  Log Koa (Koawin est  ): 7.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.52E-006 
       Octanol/air (Koa) model:  2.25E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000163 
       Mackay model           :  0.000361 
       Octanol/air (Koa) model:  0.0018 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.1578 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.796 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.000262 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2113
      Log Koc:  3.325 

 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 = 2.107 (BCF = 128.1)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      674.7  hours   (28.11 days)
    Half-Life from Model Lake :       7475  hours   (311.5 days)

 Removal In Wastewater Treatment:
    Total removal:              16.97  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0269          0.26         1000       
   Water     24.5            360          1000       
   Soil      74              720          1000       
   Sediment  1.48            3.24e+003    0          
     Persistence Time: 465 hr

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