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Search term: 175135-11-2 (Found by approved synonym)
ChemSpider 2D Image | 2,6-DIBROMO-4-CYCLOHEXYLANILINE | C12H15Br2N

2,6-DIBROMO-4-CYCLOHEXYLANILINE

  • Molecular FormulaC12H15Br2N
  • Average mass333.062 Da
  • Monoisotopic mass330.957123 Da
  • ChemSpider ID2054805

More details:

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

175135-11-2 [RN]
2,6-Dibrom-4-cyclohexylanilin [German] [ACD/IUPAC Name]
2,6-Dibromo-4-cyclohexylaniline [French] [ACD/IUPAC Name]
2,6-DIBROMO-4-CYCLOHEXYLANILINE [ACD/IUPAC Name]
2,6-Dibromo-4-cyclohexylbenzenamine
4-Cyclohexyl-2,6-dibromoaniline
Benzenamine, 2,6-dibromo-4-cyclohexyl- [ACD/Index Name]
[175135-11-2] [RN]
BENZENAMINE,2,6-DIBROMO-4-CYCLOHEXYL-
MFCD00051619 [MDL number]

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

ZINC00152815 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 361.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.8±3.0 kJ/mol
Flash Point: 172.5±27.9 °C
Index of Refraction: 1.616
Molar Refractivity: 71.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 4.75
ACD/BCF (pH 5.5): 2401.92
ACD/KOC (pH 5.5): 9149.51
ACD/LogD (pH 7.4): 4.75
ACD/BCF (pH 7.4): 2401.98
ACD/KOC (pH 7.4): 9149.70
Polar Surface Area: 26 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 205.3±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) =  5.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.93E-006  (Modified Grain method)
    Subcooled liquid VP: 5.72E-005 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):  0.112
       log Kow used: 5.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9455 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.06E-007  atm-m3/mole
   Group Method:   2.81E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.929E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.67  (KowWin est)
  Log Kaw used:  -4.606  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1892
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9813  (months      )
   Biowin4 (Primary Survey Model) :   2.8833  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0024
   Biowin6 (MITI Non-Linear Model):   0.0259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3140
 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):  0.00763 Pa (5.72E-005 mm Hg)
  Log Koa (Koawin est  ): 10.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000393 
       Octanol/air (Koa) model:  0.00463 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.014 
       Mackay model           :  0.0305 
       Octanol/air (Koa) model:  0.27 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.0036 E-12 cm3/molecule-sec
      Half-Life =     0.823 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.871 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0223 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4624
      Log Koc:  3.665 

 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 = 3.668 (BCF = 4657)
       log Kow used: 5.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3804  hours   (158.5 days)
    Half-Life from Model Lake : 4.166E+004  hours   (1736 days)

 Removal In Wastewater Treatment:
    Total removal:              90.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.33  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       0.174           19.7         1000       
   Water     4.21            1.44e+003    1000       
   Soil      46.3            2.88e+003    1000       
   Sediment  49.3            1.3e+004     0          
     Persistence Time: 3.47e+003 hr

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