ChemSpider 2D Image | N-[7-(Dimethylsulfamoyl)-2,1,3-benzoxadiazol-4-yl]-N-methylglycyl chloride | C11H13ClN4O4S

N-[7-(Dimethylsulfamoyl)-2,1,3-benzoxadiazol-4-yl]-N-methylglycyl chloride

  • Molecular FormulaC11H13ClN4O4S
  • Average mass332.763 Da
  • Monoisotopic mass332.034607 Da
  • ChemSpider ID117377

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

Acetyl chloride, 2-[[7-[(dimethylamino)sulfonyl]-2,1,3-benzoxadiazol-4-yl]methylamino]- [ACD/Index Name]
Chlorure de N-[7-(diméthylsulfamoyl)-2,1,3-benzoxadiazol-4-yl]-N-méthylglycyle [French] [ACD/IUPAC Name]
N-[7-(Dimethylsulfamoyl)-2,1,3-benzoxadiazol-4-yl]-N-methylglycyl chloride [ACD/IUPAC Name]
N-[7-(Dimethylsulfamoyl)-2,1,3-benzoxadiazol-4-yl]-N-methylglycylchlorid [German] [ACD/IUPAC Name]
156153-43-4 [RN]
2-[[4-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-7-yl]-methylamino]acetyl chloride
2-{[7-(DIMETHYLSULFAMOYL)-2,1,3-BENZOXADIAZOL-4-YL](METHYL)AMINO}ACETYL CHLORIDE
4-(N,N-dimethylaminosulfonyl)-7-(N-chloroformylmethyl-N-methyl-amino)-2,1,3-benzoxadiazole
4-(N,N-DIMETHYLAMINOSULFONYL)-7-(N-CHLOROFORMYLMETHYL-N-METHYLAMINO)-2,1,3-BENZOXADIAZOLE
4-(N-Chloroformylmethyl-N-methyl)amino-7-N,N-dimethylaminosulfonyl-2,1,3-benzoxadiazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

96799_FLUKA [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 483.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 245.9±31.5 °C
Index of Refraction: 1.613
Molar Refractivity: 77.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 4.60
ACD/KOC (pH 5.5): 103.75
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 4.60
ACD/KOC (pH 7.4): 103.75
Polar Surface Area: 105 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 65.6±3.0 dyne/cm
Molar Volume: 221.3±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) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.76E-009  (Modified Grain method)
    Subcooled liquid VP: 4.65E-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):  2298
       log Kow used: 0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.646e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.669E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -9.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3839
   Biowin2 (Non-Linear Model)     :   0.0191
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2090  (months      )
   Biowin4 (Primary Survey Model) :   3.0796  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2956
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6424
 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):  6.2E-005 Pa (4.65E-007 mm Hg)
  Log Koa (Koawin est  ): 9.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0484 
       Octanol/air (Koa) model:  0.00128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.636 
       Mackay model           :  0.795 
       Octanol/air (Koa) model:  0.0928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.7286 E-12 cm3/molecule-sec
      Half-Life =     0.416 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.989 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.715 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  175.5
      Log Koc:  2.244 

 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: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.34E+007  hours   (2.225E+006 days)
    Half-Life from Model Lake : 5.826E+008  hours   (2.427E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000761        9.98         1000       
   Water     46.6            1.44e+003    1000       
   Soil      53.3            2.88e+003    1000       
   Sediment  0.0944          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

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