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ChemSpider 2D Image | N-Benzyl-4-{[bromo(dichloro)methyl]sulfonyl}-2-nitroaniline | C14H11BrCl2N2O4S

N-Benzyl-4-{[bromo(dichloro)methyl]sulfonyl}-2-nitroaniline

  • Molecular FormulaC14H11BrCl2N2O4S
  • Average mass454.123 Da
  • Monoisotopic mass451.899994 Da
  • ChemSpider ID13131027

More details:






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

Benzenemethanamine, N-[4-[(bromodichloromethyl)sulfonyl]-2-nitrophenyl]- [ACD/Index Name]
N-Benzyl-4-{[brom(dichlor)methyl]sulfonyl}-2-nitroanilin [German] [ACD/IUPAC Name]
N-Benzyl-4-{[bromo(dichloro)methyl]sulfonyl}-2-nitroaniline [ACD/IUPAC Name]
N-Benzyl-4-{[bromo(dichloro)méthyl]sulfonyl}-2-nitroaniline [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 542.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 282.1±30.1 °C
Index of Refraction: 1.668
Molar Refractivity: 96.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.70
ACD/LogD (pH 5.5): 5.69
ACD/BCF (pH 5.5): 12507.11
ACD/KOC (pH 5.5): 29808.03
ACD/LogD (pH 7.4): 5.69
ACD/BCF (pH 7.4): 12507.11
ACD/KOC (pH 7.4): 29808.03
Polar Surface Area: 100 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 69.3±3.0 dyne/cm
Molar Volume: 259.2±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.69E-011  (Modified Grain method)
    Subcooled liquid VP: 1.06E-008 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):  0.08813
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1564 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.65E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.892E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -11.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3322
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3836  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6614  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8076
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2129
 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):  1.41E-006 Pa (1.06E-008 mm Hg)
  Log Koa (Koawin est  ): 16.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12 
       Octanol/air (Koa) model:  5.18E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.6711 E-12 cm3/molecule-sec
      Half-Life =     0.729 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.749 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.028E+004
      Log Koc:  4.012 

 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 = 3.089 (BCF = 1227)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  9.65E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.293E+010  hours   (5.387E+008 days)
    Half-Life from Model Lake :  1.41E+011  hours   (5.877E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       1.74e-005       17.5         1000       
   Water     3.03            4.32e+003    1000       
   Soil      84.7            8.64e+003    1000       
   Sediment  12.3            3.89e+004    0          
     Persistence Time: 9.28e+003 hr




                    

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