ChemSpider 2D Image | 1-Chloro-3-cyclopropylbenzene | C9H9Cl

1-Chloro-3-cyclopropylbenzene

  • Molecular FormulaC9H9Cl
  • Average mass152.621 Da
  • Monoisotopic mass152.039276 Da
  • ChemSpider ID19014113

More details:

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

1-Chlor-3-cyclopropylbenzol [German] [ACD/IUPAC Name]
1-Chloro-3-cyclopropylbenzene [ACD/IUPAC Name]
1-Chloro-3-cyclopropylbenzène [French] [ACD/IUPAC Name]
Benzene, 1-chloro-3-cyclopropyl- [ACD/Index Name]
19714-74-0 [RN]
atoms 10 bonds 11
MFCD15527176 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 210.7±19.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.9±3.0 kJ/mol
    Flash Point: 70.5±8.6 °C
    Index of Refraction: 1.582
    Molar Refractivity: 43.2±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 337.08
    ACD/KOC (pH 5.5): 2243.64
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 337.08
    ACD/KOC (pH 7.4): 2243.64
    Polar Surface Area: 0 Å2
    Polarizability: 17.1±0.5 10-24cm3
    Surface Tension: 42.0±3.0 dyne/cm
    Molar Volume: 129.4±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  206.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.262  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  29.42
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.453 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-003  atm-m3/mole
   Group Method:   1.20E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.788E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -0.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5471
   Biowin2 (Non-Linear Model)     :   0.3550
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5804  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3937  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3268
   Biowin6 (MITI Non-Linear Model):   0.2924
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2693
 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):  32.1 Pa (0.241 mm Hg)
  Log Koa (Koawin est  ): 4.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.34E-008 
       Octanol/air (Koa) model:  1.67E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.37E-006 
       Mackay model           :  7.47E-006 
       Octanol/air (Koa) model:  1.34E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3694 E-12 cm3/molecule-sec
      Half-Life =     3.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.093 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.42E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1613
      Log Koc:  3.208 

 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 = 2.365 (BCF = 232)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  0.0012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.863  hours
    Half-Life from Model Lake :      123.9  hours   (5.163 days)

 Removal In Wastewater Treatment:
    Total removal:              49.69  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    25.21  percent
    Total to Air:               24.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.22            76.2         1000       
   Water     9.79            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  2.2             8.1e+003     0          
     Persistence Time: 895 hr

    Click to predict properties on the Chemicalize site


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