ChemSpider 2D Image | 4-Chlorobenzyl 4-amino-3,5-dibromobenzoate | C14H10Br2ClNO2

4-Chlorobenzyl 4-amino-3,5-dibromobenzoate

  • Molecular FormulaC14H10Br2ClNO2
  • Average mass419.496 Da
  • Monoisotopic mass416.876678 Da
  • ChemSpider ID1021933

More details:

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

4-Amino-3,5-dibromobenzoate de 4-chlorobenzyle [French] [ACD/IUPAC Name]
4-Chlorbenzyl-4-amino-3,5-dibrombenzoat [German] [ACD/IUPAC Name]
4-Chlorobenzyl 4-amino-3,5-dibromobenzoate [ACD/IUPAC Name]
Benzoic acid, 4-amino-3,5-dibromo-, (4-chlorophenyl)methyl ester [ACD/Index Name]
(4-chlorophenyl)methyl 4-amino-3,5-dibromobenzoate
4-Amino-3,5-dibromo-benzoic acid 4-chloro-benzyl ester
664968-27-8 [RN]
AC1LO2N4
AGN-PC-0K23BW
AKOS003646918
More...

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

AJ-292/41548258 [DBID]
ZINC00986235 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 493.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.1±3.0 kJ/mol
    Flash Point: 252.5±27.3 °C
    Index of Refraction: 1.664
    Molar Refractivity: 87.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.07
    ACD/LogD (pH 5.5): 5.43
    ACD/BCF (pH 5.5): 7811.63
    ACD/KOC (pH 5.5): 21282.14
    ACD/LogD (pH 7.4): 5.43
    ACD/BCF (pH 7.4): 7811.63
    ACD/KOC (pH 7.4): 21282.14
    Polar Surface Area: 52 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 57.8±3.0 dyne/cm
    Molar Volume: 234.6±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-008  (Modified Grain method)
    Subcooled liquid VP: 7.46E-007 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):  0.05248
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34077 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-010  atm-m3/mole
   Group Method:   1.41E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.641E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -8.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0852
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7988  (months      )
   Biowin4 (Primary Survey Model) :   2.8907  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0165
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2521
 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):  9.95E-005 Pa (7.46E-007 mm Hg)
  Log Koa (Koawin est  ): 13.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0302 
       Octanol/air (Koa) model:  14.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.521 
       Mackay model           :  0.707 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4516 E-12 cm3/molecule-sec
      Half-Life =     3.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.186 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.614 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3737
      Log Koc:  3.572 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.877E-001  L/mol-sec
  Kb Half-Life at pH 8:      27.886  days   
  Kb Half-Life at pH 7:     278.857  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.488 (BCF = 3075)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.505E+007  hours   (3.544E+006 days)
    Half-Life from Model Lake : 9.278E+008  hours   (3.866E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.74  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       0.000114        74.4         1000       
   Water     4.3             1.44e+003    1000       
   Soil      62.9            2.88e+003    1000       
   Sediment  32.8            1.3e+004     0          
     Persistence Time: 4.18e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement