ChemSpider 2D Image | m-Chloropropylbenzene | C9H11Cl

m-Chloropropylbenzene

  • Molecular FormulaC9H11Cl
  • Average mass154.637 Da
  • Monoisotopic mass154.054932 Da
  • ChemSpider ID8117808

More details:

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

1-Chlor-3-propylbenzol [German] [ACD/IUPAC Name]
1-Chloro-3-propylbenzene [ACD/IUPAC Name]
1-Chloro-3-propylbenzène [French] [ACD/IUPAC Name]
Benzene, 1-chloro-3-propyl- [ACD/Index Name]
m-Chloropropylbenzene
1-chloranyl-3-propyl-benzene
57430-24-7 [RN]
MFCD09033164 [MDL number]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 196.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.5±3.0 kJ/mol
Flash Point: 74.4±5.9 °C
Index of Refraction: 1.513
Molar Refractivity: 45.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 537.93
ACD/KOC (pH 5.5): 3135.14
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 537.93
ACD/KOC (pH 7.4): 3135.14
Polar Surface Area: 0 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 150.7±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.31  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  19.99
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.554 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.76E-003  atm-m3/mole
   Group Method:   1.07E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.155E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -0.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5462
   Biowin2 (Non-Linear Model)     :   0.3485
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5760  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3908  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2853
   Biowin6 (MITI Non-Linear Model):   0.2054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1233
 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):  37.9 Pa (0.284 mm Hg)
  Log Koa (Koawin est  ): 4.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.92E-008 
       Octanol/air (Koa) model:  1.15E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.86E-006 
       Mackay model           :  6.34E-006 
       Octanol/air (Koa) model:  9.16E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.8732 E-12 cm3/molecule-sec
      Half-Life =     1.821 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.854 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.6E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1547
      Log Koc:  3.189 

 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 = 2.509 (BCF = 322.5)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.0107 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.337  hours
    Half-Life from Model Lake :      118.9  hours   (4.952 days)

 Removal In Wastewater Treatment:
    Total removal:              84.99  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    26.04  percent
    Total to Air:               58.80  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.18            43.7         1000       
   Water     12.8            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  4.48            8.1e+003     0          
     Persistence Time: 619 hr

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