ChemSpider 2D Image | m-Chlorbenzyl chloride | C7H6Cl2

m-Chlorbenzyl chloride

  • Molecular FormulaC7H6Cl2
  • Average mass161.029 Da
  • Monoisotopic mass159.984650 Da
  • ChemSpider ID11606

More details:

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

1-Chlor-3-(chlormethyl)benzol [German] [ACD/IUPAC Name]
1-Chloro-3-(chloromethyl)benzene [ACD/IUPAC Name]
1-Chloro-3-(chlorométhyl)benzène [French] [ACD/IUPAC Name]
210-629-4 [EINECS]
3,α-Dichlorotoluene
3-Chlorobenzyl chloride
620-20-2 [RN]
Benzene, 1-chloro-3- (chloromethyl)-
Benzene, 1-chloro-3-(chloromethyl)- [ACD/Index Name]
m,α-Dichlorotoluene
More...

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

MFCD00000905 [DBID]
115886_ALDRICH [DBID]
23840_FLUKA [DBID]
CCRIS 4693 [DBID]
NSC 76577 [DBID]
NSC76577 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 213.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.2±3.0 kJ/mol
Flash Point: 98.9±0.0 °C
Index of Refraction: 1.547
Molar Refractivity: 40.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 156.97
ACD/KOC (pH 5.5): 1298.28
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 156.97
ACD/KOC (pH 7.4): 1298.28
Polar Surface Area: 0 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 129.1±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  216.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.161  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  216 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  78.32
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.57 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-003  atm-m3/mole
   Group Method:   3.38E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.356E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -1.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3771
   Biowin2 (Non-Linear Model)     :   0.0412
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4635  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3495  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2175
   Biowin6 (MITI Non-Linear Model):   0.0675
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0301
 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):  19.9 Pa (0.149 mm Hg)
  Log Koa (Koawin est  ): 4.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E-007 
       Octanol/air (Koa) model:  1.07E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.45E-006 
       Mackay model           :  1.21E-005 
       Octanol/air (Koa) model:  8.53E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7695 E-12 cm3/molecule-sec
      Half-Life =     6.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    72.534 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.77E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  838.6
      Log Koc:  2.924 

 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 = 1.948 (BCF = 88.69)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.000338 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.493  hours
    Half-Life from Model Lake :      144.5  hours   (6.021 days)

 Removal In Wastewater Treatment:
    Total removal:              23.00  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.83  percent
    Total to Air:               12.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.92            145          1000       
   Water     12              900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  0.754           8.1e+003     0          
     Persistence Time: 899 hr

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