ChemSpider 2D Image | N-[4-(4-Amino-3-chlorobenzyl)-2-chlorophenyl]-beta-D-glucopyranuronosylamine | C19H20Cl2N2O6

N-[4-(4-Amino-3-chlorobenzyl)-2-chlorophenyl]-β-D-glucopyranuronosylamine

  • Molecular FormulaC19H20Cl2N2O6
  • Average mass443.278 Da
  • Monoisotopic mass442.069855 Da
  • ChemSpider ID110608

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

N-[4-(4-Amino-3-chlorbenzyl)-2-chlorphenyl]-β-D-glucopyranuronosylamin [German] [ACD/IUPAC Name]
N-[4-(4-Amino-3-chlorobenzyl)-2-chlorophenyl]-β-D-glucopyranuronosylamine [ACD/IUPAC Name]
N-[4-(4-Amino-3-chlorobenzyl)-2-chlorophényl]-β-D-glucopyranuronosylamine [French] [ACD/IUPAC Name]
β-D-Glucopyranuronosylamine, N-[4-[(4-amino-3-chlorophenyl)methyl]-2-chlorophenyl]- [ACD/Index Name]
102411-06-3 [RN]
4,4'-Methylenebis(2-chloroaniline)-N-glucuronide
Mboca-glucuronide
β-D-Glucopyranuronic acid, 1-((4-((4-amino-3-chlorophenyl)methyl)-2-chlorophenyl)amino)-1-deoxy-

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

Density: 1.6±0.1 g/cm3
Boiling Point: 716.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.0±3.0 kJ/mol
Flash Point: 387.4±32.9 °C
Index of Refraction: 1.729
Molar Refractivity: 108.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 2.80
ACD/LogD (pH 5.5): -0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 145 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 92.2±3.0 dyne/cm
Molar Volume: 271.2±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-019  (Modified Grain method)
    Subcooled liquid VP: 1.7E-016 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):  28.33
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1533e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.941E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -21.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0396
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2975  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3564  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1878
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6934
 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):  2.27E-014 Pa (1.7E-016 mm Hg)
  Log Koa (Koawin est  ): 24.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E+008 
       Octanol/air (Koa) model:  3.61E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.4431 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.64E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.186E+020  hours   (9.107E+018 days)
    Half-Life from Model Lake : 2.384E+021  hours   (9.935E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       4.93e-007       1.1          1000       
   Water     15.8            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  0.136           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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