ChemSpider 2D Image | 3-Bromo-N'-(2-{methyl[(4-methylphenyl)sulfonyl]amino}acetoxy)benzenecarboximidamide | C17H18BrN3O4S

3-Bromo-N'-(2-{methyl[(4-methylphenyl)sulfonyl]amino}acetoxy)benzenecarboximidamide

  • Molecular FormulaC17H18BrN3O4S
  • Average mass440.311 Da
  • Monoisotopic mass439.020142 Da
  • ChemSpider ID1669355

More details:

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

3-Brom-N'-(2-{methyl[(4-methylphenyl)sulfonyl]amino}acetoxy)benzolcarboximidamid [German] [ACD/IUPAC Name]
3-Bromo-N'-(2-{methyl[(4-methylphenyl)sulfonyl]amino}acetoxy)benzenecarboximidamide [ACD/IUPAC Name]
3-Bromo-N'-(2-{méthyl[(4-méthylphényl)sulfonyl]amino}acétoxy)benzènecarboximidamide [French] [ACD/IUPAC Name]
Benzenecarboximidamide, 3-bromo-N'-[[2-[methyl[(4-methylphenyl)sulfonyl]amino]acetyl]oxy]- [ACD/Index Name]
(Z)-[AMINO(3-BROMOPHENYL)METHYLIDENE]AMINO 2-(N-METHYL4-METHYLBENZENESULFONAMIDO)ACETATE
3-bromo-N'-[({methyl[(4-methylphenyl)sulfonyl]amino}acetyl)oxy]benzenecarboximidamide

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

Density: 1.5±0.1 g/cm3
Boiling Point: 568.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 297.9±32.9 °C
Index of Refraction: 1.619
Molar Refractivity: 103.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 203.00
ACD/KOC (pH 5.5): 1560.62
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 203.02
ACD/KOC (pH 7.4): 1560.79
Polar Surface Area: 110 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 52.2±7.0 dyne/cm
Molar Volume: 296.4±7.0 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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.23E-011  (Modified Grain method)
    Subcooled liquid VP: 6.98E-009 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):  31.44
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.973 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.637E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -10.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4823
   Biowin2 (Non-Linear Model)     :   0.0128
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0153  (months      )
   Biowin4 (Primary Survey Model) :   2.9904  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2740
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3527
 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):  9.31E-007 Pa (6.98E-009 mm Hg)
  Log Koa (Koawin est  ): 12.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.22 
       Octanol/air (Koa) model:  1.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.8860 E-12 cm3/molecule-sec
      Half-Life =     0.370 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.443 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.323E+004
      Log Koc:  4.636 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.126E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.566  days   
  Kb Half-Life at pH 7:      25.662  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.866 (BCF = 7.344)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.8E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.118E+009  hours   (8.826E+007 days)
    Half-Life from Model Lake : 2.311E+010  hours   (9.628E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       0.000771        8.89         1000       
   Water     22.5            1.44e+003    1000       
   Soil      77.4            2.88e+003    1000       
   Sediment  0.0923          1.3e+004     0          
     Persistence Time: 1.92e+003 hr

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