ChemSpider 2D Image | 1,2-Bis(chloromethyl)-3,4-dimethylbenzene | C10H12Cl2

1,2-Bis(chloromethyl)-3,4-dimethylbenzene

  • Molecular FormulaC10H12Cl2
  • Average mass203.108 Da
  • Monoisotopic mass202.031601 Da
  • ChemSpider ID184831

More details:






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

1,2-Bis(chlormethyl)-3,4-dimethylbenzol [German] [ACD/IUPAC Name]
1,2-Bis(chloromethyl)-3,4-dimethylbenzene [ACD/IUPAC Name]
1,2-Bis(chlorométhyl)-3,4-diméthylbenzène [French] [ACD/IUPAC Name]
Benzene, 1,2-bis(chloromethyl)-3,4-dimethyl- [ACD/Index Name]
1,2-Bis-chloromethyl-3,4-dimethyl-benzene
25640-76-0 [RN]
31008-18-1 [RN]
951793-37-6 [RN]
AC1L4UCW
AC1Q3U70
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 288.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.6±3.0 kJ/mol
Flash Point: 140.1±19.3 °C
Index of Refraction: 1.537
Molar Refractivity: 55.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 367.48
ACD/KOC (pH 5.5): 2386.72
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 367.48
ACD/KOC (pH 7.4): 2386.72
Polar Surface Area: 0 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 177.4±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00216  (Modified Grain method)
    Subcooled liquid VP: 0.00395 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):  4.165
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7191 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.92E-004  atm-m3/mole
   Group Method:   3.38E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.386E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -1.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5374
   Biowin2 (Non-Linear Model)     :   0.0811
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2543  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2164  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0980
   Biowin6 (MITI Non-Linear Model):   0.0178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1423
 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):  0.527 Pa (0.00395 mm Hg)
  Log Koa (Koawin est  ): 6.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.7E-006 
       Octanol/air (Koa) model:  2.96E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000206 
       Mackay model           :  0.000455 
       Octanol/air (Koa) model:  2.37E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1600 E-12 cm3/molecule-sec
      Half-Life =     2.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.875 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000331 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4522
      Log Koc:  3.655 

 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 = 2.911 (BCF = 815.6)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      26.14  hours   (1.089 days)
    Half-Life from Model Lake :      404.7  hours   (16.86 days)

 Removal In Wastewater Treatment:
    Total removal:              65.83  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.68  percent
    Total to Air:                0.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.27            49.8         1000       
   Water     12.8            900          1000       
   Soil      71.2            1.8e+003     1000       
   Sediment  14.8            8.1e+003     0          
     Persistence Time: 1.22e+003 hr




                    

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