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Search term: 85072-44-2 (Found by synonym)
ChemSpider 2D Image | 1-Bromo-4-chloro-2,5-dimethylbenzene | C8H8BrCl

1-Bromo-4-chloro-2,5-dimethylbenzene

  • Molecular FormulaC8H8BrCl
  • Average mass219.506 Da
  • Monoisotopic mass217.949783 Da
  • ChemSpider ID13190385

More details:

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

1-Brom-4-chlor-2,5-dimethylbenzol [German] [ACD/IUPAC Name]
1-Bromo-4-chloro-2,5-dimethylbenzene [ACD/IUPAC Name]
1-Bromo-4-chloro-2,5-diméthylbenzène [French] [ACD/IUPAC Name]
Benzene, 1-bromo-4-chloro-2,5-dimethyl- [ACD/Index Name]
[85072-44-2] [RN]
1-bromo-4-chloro-2,5-dimethyl-benzene
1-Bromo-4-chloro-2,5-dimethylbenzene|2-Bromo-5-chloro-p-xylene
2-bromo-5-chloro-1,4-dimethylbenzene
2-Bromo-5-Chloro-P-Xylene
2-Bromo-5-Chloro-p-Xylene (en)
More...

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

PubChem Substance ID 24859066 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 240.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.8±3.0 kJ/mol
Flash Point: 118.6±16.0 °C
Index of Refraction: 1.559
Molar Refractivity: 48.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.44
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1179.95
ACD/KOC (pH 5.5): 5500.98
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1179.95
ACD/KOC (pH 7.4): 5500.98
Polar Surface Area: 0 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 150.1±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0417  (Modified Grain method)
    Subcooled liquid VP: 0.0592 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):  3.91
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.552 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-003  atm-m3/mole
   Group Method:   2.18E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.080E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -1.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.721
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4596
   Biowin2 (Non-Linear Model)     :   0.0661
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2218  (months      )
   Biowin4 (Primary Survey Model) :   3.0751  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3314
   Biowin6 (MITI Non-Linear Model):   0.1579
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5006
 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):  7.89 Pa (0.0592 mm Hg)
  Log Koa (Koawin est  ): 5.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.8E-007 
       Octanol/air (Koa) model:  1.29E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.37E-005 
       Mackay model           :  3.04E-005 
       Octanol/air (Koa) model:  1.03E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5301 E-12 cm3/molecule-sec
      Half-Life =     6.990 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    83.884 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.21E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1186
      Log Koc:  3.074 

 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 = 2.859 (BCF = 722.8)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  0.00218 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.91  hours
    Half-Life from Model Lake :      145.1  hours   (6.044 days)

 Removal In Wastewater Treatment:
    Total removal:              74.15  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    53.81  percent
    Total to Air:               19.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.59            168          1000       
   Water     5.9             1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  7.68            1.3e+004     0          
     Persistence Time: 1.51e+003 hr

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