ChemSpider 2D Image | 5-Bromo-3,4-dimethyl-1,2-benzenediamine | C8H11BrN2

5-Bromo-3,4-dimethyl-1,2-benzenediamine

  • Molecular FormulaC8H11BrN2
  • Average mass215.090 Da
  • Monoisotopic mass214.010559 Da
  • ChemSpider ID2055019

More details:

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

1,2-Benzenediamine, 5-bromo-3,4-dimethyl- [ACD/Index Name]
5-Brom-3,4-dimethyl-1,2-benzoldiamin [German] [ACD/IUPAC Name]
5-Bromo-3,4-dimethyl-1,2-benzenediamine [ACD/IUPAC Name]
5-Bromo-3,4-diméthyl-1,2-benzènediamine [French] [ACD/IUPAC Name]
5-BROMO-3,4-DIMETHYLBENZENE-1,2-DIAMINE
1,2-Benzenediamine,5-bromo-3,4-dimethyl-
107100-16-3 [RN]
5-bromanyl-3,4-dimethyl-benzene-1,2-diamine
5-Bromo-1,2-diamino-3,4-dimethylbenzene
5-Bromo-3,4-dimethylphenylene-1,2-diamine
More...

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

CCRIS 4693 [DBID]
ZINC00152971 [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: 314.7±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.6±3.0 kJ/mol
    Flash Point: 144.2±26.5 °C
    Index of Refraction: 1.650
    Molar Refractivity: 52.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 4
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.48
    ACD/LogD (pH 5.5): 2.21
    ACD/BCF (pH 5.5): 28.21
    ACD/KOC (pH 5.5): 377.65
    ACD/LogD (pH 7.4): 2.22
    ACD/BCF (pH 7.4): 28.83
    ACD/KOC (pH 7.4): 386.01
    Polar Surface Area: 52 Å2
    Polarizability: 20.6±0.5 10-24cm3
    Surface Tension: 52.8±3.0 dyne/cm
    Molar Volume: 142.7±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.97E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000534 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):  539.6
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1234.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-ortho)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-010  atm-m3/mole
   Group Method:   4.25E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.180E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -7.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1766
   Biowin2 (Non-Linear Model)     :   0.0123
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1682  (months      )
   Biowin4 (Primary Survey Model) :   3.0301  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0148
   Biowin6 (MITI Non-Linear Model):   0.0198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5585
 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):  0.0712 Pa (0.000534 mm Hg)
  Log Koa (Koawin est  ): 10.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.21E-005 
       Octanol/air (Koa) model:  0.00254 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00152 
       Mackay model           :  0.00336 
       Octanol/air (Koa) model:  0.169 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00244 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  334.6
      Log Koc:  2.525 

 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 = 0.951 (BCF = 8.924)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.02E+006  hours   (8.418E+004 days)
    Half-Life from Model Lake : 2.204E+007  hours   (9.184E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00271         1.28         1000       
   Water     20.6            1.44e+003    1000       
   Soil      79.3            2.88e+003    1000       
   Sediment  0.0977          1.3e+004     0          
     Persistence Time: 1.96e+003 hr

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