ChemSpider 2D Image | 4-Bromo-2,5-dimethylaniline | C8H10BrN

4-Bromo-2,5-dimethylaniline

  • Molecular FormulaC8H10BrN
  • Average mass200.076 Da
  • Monoisotopic mass198.999649 Da
  • ChemSpider ID6469020

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

(4-Bromo-2,5-dimethylphenyl)amine
30273-40-6 [RN]
4-Brom-2,5-dimethylanilin [German] [ACD/IUPAC Name]
4-Bromo-2,5-dimethylaniline [ACD/IUPAC Name]
4-Bromo-2,5-diméthylaniline [French] [ACD/IUPAC Name]
Benzenamine, 4-bromo-2,5-dimethyl- [ACD/Index Name]
MFCD07780642 [MDL number]
"4-BROMO-2,5-DIMETHYLANILINE"
"4-BROMO-2,5-DIMETHYLANILINE"|"4-BROMO-2,5-DIMETHYLANILINE"
(4-bromo-2,5-dimethylphenyl)amine|4-bromo-2,5-dimethylaniline|benzenamine, 4-bromo-2,5-dimethyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-562/43287071 [DBID]
ZINC07023260 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 258.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.7±3.0 kJ/mol
Flash Point: 110.4±25.9 °C
Index of Refraction: 1.597
Molar Refractivity: 47.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 60.66
ACD/KOC (pH 5.5): 653.10
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 62.06
ACD/KOC (pH 7.4): 668.13
Polar Surface Area: 26 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 140.4±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00378  (Modified Grain method)
    Subcooled liquid VP: 0.00943 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):  106.4
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  609.66 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.24E-007  atm-m3/mole
   Group Method:   1.04E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.353E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -4.423  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4175
   Biowin2 (Non-Linear Model)     :   0.0942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3364  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1601  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2253
   Biowin6 (MITI Non-Linear Model):   0.1072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3761
 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):  1.26 Pa (0.00943 mm Hg)
  Log Koa (Koawin est  ): 7.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39E-006 
       Octanol/air (Koa) model:  7.46E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.62E-005 
       Mackay model           :  0.000191 
       Octanol/air (Koa) model:  0.000597 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.0090 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.296 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  198.3
      Log Koc:  2.297 

 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 = 1.657 (BCF = 45.36)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      797.8  hours   (33.24 days)
    Half-Life from Model Lake :       8821  hours   (367.6 days)

 Removal In Wastewater Treatment:
    Total removal:               6.29  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.10  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.118           2.59         1000       
   Water     19.3            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  0.503           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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