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Search term: MF = 'C_{9}H_{10}ClN'
ChemSpider 2D Image | 1-(3-Chlorophenyl)cyclopropanamine | C9H10ClN

1-(3-Chlorophenyl)cyclopropanamine

  • Molecular FormulaC9H10ClN
  • Average mass167.635 Da
  • Monoisotopic mass167.050171 Da
  • ChemSpider ID9259416

More details:

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

1-(3-Chlorophenyl)cyclopropanamine [ACD/IUPAC Name]
1-(3-Chlorophényl)cyclopropanamine [French] [ACD/IUPAC Name]
1-(3-Chlorphenyl)cyclopropanamin [German] [ACD/IUPAC Name]
474709-84-7 [RN]
Cyclopropanamine, 1-(3-chlorophenyl)- [ACD/Index Name]
1-(3-chlorophenyl)cyclopropan-1-amine
1-(3-Chlorophenyl)-cyclopropanamine
1-(3-Chlorophenyl)cyclopropanamine hydrochloride
1-(3-Chlorophenyl)cyclopropylamine
1-(3-CHLORO-PHENYL)-CYCLOPROPYLAMINE
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 255.3±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.3±3.0 kJ/mol
    Flash Point: 108.2±25.4 °C
    Index of Refraction: 1.605
    Molar Refractivity: 46.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.96
    ACD/LogD (pH 5.5): -0.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.94
    ACD/LogD (pH 7.4): 1.57
    ACD/BCF (pH 7.4): 7.62
    ACD/KOC (pH 7.4): 119.27
    Polar Surface Area: 26 Å2
    Polarizability: 18.5±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 135.4±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  246.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0191  (Modified Grain method)
    Subcooled liquid VP: 0.0327 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):  4971
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1945.4 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 :   3.52E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.475E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -4.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4552
   Biowin2 (Non-Linear Model)     :   0.1191
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4344  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3304  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3928
   Biowin6 (MITI Non-Linear Model):   0.1877
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3449
 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):  4.36 Pa (0.0327 mm Hg)
  Log Koa (Koawin est  ): 7.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.88E-007 
       Octanol/air (Koa) model:  5.04E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.49E-005 
       Mackay model           :  5.5E-005 
       Octanol/air (Koa) model:  0.000403 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.0784 E-12 cm3/molecule-sec
      Half-Life =     0.444 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.331 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.99E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  371.3
      Log Koc:  2.570 

 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 = 1.204 (BCF = 15.99)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2155  hours   (89.79 days)
    Half-Life from Model Lake : 2.362E+004  hours   (984 days)

 Removal In Wastewater Treatment:
    Total removal:               3.03  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.421           10.7         1000       
   Water     22.7            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  0.176           8.1e+003     0          
     Persistence Time: 988 hr

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