ChemSpider 2D Image | N-(4-Isopropylbenzyl)cyclopropanamine | C13H19N

N-(4-Isopropylbenzyl)cyclopropanamine

  • Molecular FormulaC13H19N
  • Average mass189.297 Da
  • Monoisotopic mass189.151749 Da
  • ChemSpider ID3910693

More details:

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

Benzenemethanamine, N-cyclopropyl-4-(1-methylethyl)- [ACD/Index Name]
N-(4-Isopropylbenzyl)cyclopropanamin [German] [ACD/IUPAC Name]
N-(4-Isopropylbenzyl)cyclopropanamine [ACD/IUPAC Name]
N-(4-Isopropylbenzyl)cyclopropanamine [French] [ACD/IUPAC Name]
848658-77-5 [RN]
MFCD07330155 [MDL number]
N-[(4-ISOPROPYLPHENYL)METHYL]CYCLOPROPANAMINE
N-[(4-propan-2-ylphenyl)methyl]cyclopropanamine
N-[4-(propan-2-yl)benzyl]cyclopropanamine
N-{[4-(propan-2-yl)phenyl]methyl}cyclopropanamine

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 277.7±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.6±3.0 kJ/mol
    Flash Point: 121.3±14.2 °C
    Index of Refraction: 1.536
    Molar Refractivity: 60.7±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.22
    ACD/LogD (pH 5.5): 0.80
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.64
    ACD/LogD (pH 7.4): 2.42
    ACD/BCF (pH 7.4): 21.83
    ACD/KOC (pH 7.4): 151.20
    Polar Surface Area: 12 Å2
    Polarizability: 24.1±0.5 10-24cm3
    Surface Tension: 35.9±5.0 dyne/cm
    Molar Volume: 194.9±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00486  (Modified Grain method)
    Subcooled liquid VP: 0.0085 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):  294.1
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  219 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.116E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -4.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8659
   Biowin2 (Non-Linear Model)     :   0.8816
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7304  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5494  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2024
   Biowin6 (MITI Non-Linear Model):   0.0977
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1832
 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):  1.13 Pa (0.0085 mm Hg)
  Log Koa (Koawin est  ): 7.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.65E-006 
       Octanol/air (Koa) model:  1.82E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.56E-005 
       Mackay model           :  0.000212 
       Octanol/air (Koa) model:  0.00146 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.3936 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.597 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000154 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1856
      Log Koc:  3.269 

 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 = 2.216 (BCF = 164.6)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      398.2  hours   (16.59 days)
    Half-Life from Model Lake :       4460  hours   (185.8 days)

 Removal In Wastewater Treatment:
    Total removal:              21.55  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.21  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.137           3.19         1000       
   Water     17.4            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  2.51            8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


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