ChemSpider 2D Image | 1,4-Dichloro-2-isopropyl-5-methylbenzene | C10H12Cl2

1,4-Dichloro-2-isopropyl-5-methylbenzene

  • Molecular FormulaC10H12Cl2
  • Average mass203.108 Da
  • Monoisotopic mass202.031601 Da
  • ChemSpider ID84370

More details:

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

1,4-Dichlor-2-isopropyl-5-methylbenzol [German] [ACD/IUPAC Name]
1,4-Dichloro-2-isopropyl-5-methylbenzene [ACD/IUPAC Name]
1,4-Dichloro-2-isopropyl-5-méthylbenzène [French] [ACD/IUPAC Name]
Benzene, 1,4-dichloro-2-methyl-5-(1-methylethyl)- [ACD/Index Name]
4H-Pyrrolo[2,3-d]pyrimidin-4-one,2-amino-7-(2-deoxy-b-D-erythro-pentofuranosyl)-1,7-dihydro-
7-Deaza-2'-deoxyguanosine
81686-41-1 [RN]
86392-75-8 [RN]
Bis(4-methoxyphenyl)-1,1,2,2-tetramethyldisilane

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

Density: 1.1±0.1 g/cm3
Boiling Point: 241.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.9±3.0 kJ/mol
Flash Point: 81.6±19.5 °C
Index of Refraction: 1.525
Molar Refractivity: 55.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.14
ACD/LogD (pH 5.5): 5.29
ACD/BCF (pH 5.5): 6195.92
ACD/KOC (pH 5.5): 18029.37
ACD/LogD (pH 7.4): 5.29
ACD/BCF (pH 7.4): 6195.92
ACD/KOC (pH 7.4): 18029.37
Polar Surface Area: 0 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 179.7±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) =  5.29
    Log Kow (Exper. database match) =  5.60
       Exper. Ref:  Lun,R et al. (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0363  (Modified Grain method)
    Subcooled liquid VP: 0.0424 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):  0.6961
       log Kow used: 5.60 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8091 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.35E-003  atm-m3/mole
   Group Method:   9.52E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.394E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (exp database)
  Log Kaw used:  -0.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3953
   Biowin2 (Non-Linear Model)     :   0.0600
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1874  (months      )
   Biowin4 (Primary Survey Model) :   3.0870  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1692
   Biowin6 (MITI Non-Linear Model):   0.0508
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7716
 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):  5.65 Pa (0.0424 mm Hg)
  Log Koa (Koawin est  ): 6.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.31E-007 
       Octanol/air (Koa) model:  3.77E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.92E-005 
       Mackay model           :  4.25E-005 
       Octanol/air (Koa) model:  3.01E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6687 E-12 cm3/molecule-sec
      Half-Life =     2.915 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.986 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.08E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3618
      Log Koc:  3.558 

 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 = 3.612 (BCF = 4093)
       log Kow used: 5.60 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00952 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.542  hours
    Half-Life from Model Lake :      136.3  hours   (5.68 days)

 Removal In Wastewater Treatment:
    Total removal:              92.44  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    79.41  percent
    Total to Air:               12.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.11            70           1000       
   Water     3.54            1.44e+003    1000       
   Soil      58.8            2.88e+003    1000       
   Sediment  36.5            1.3e+004     0          
     Persistence Time: 2.26e+003 hr

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