ChemSpider 2D Image | DA9380000 | C6H7NO2S

DA9380000

  • Molecular FormulaC6H7NO2S
  • Average mass157.190 Da
  • Monoisotopic mass157.019745 Da
  • ChemSpider ID7092

More details:

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

202-637-1 [EINECS]
98-10-2 [RN]
Benzenesulfonamide [ACD/Index Name] [ACD/IUPAC Name]
Benzènesulfonamide [French] [ACD/IUPAC Name]
Benzolsulfonamid [German] [ACD/IUPAC Name]
DA9380000
ZSWR [WLN]
(S)-tert-butyl 2-(5-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
[98-10-2] [RN]
0098-10-2 [RN]
More...

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

108146_ALDRICH [DBID]
12589_FLUKA [DBID]
AB-131/40262287 [DBID]
AI3-04492 [DBID]
AIDS021229 [DBID]
AIDS-021229 [DBID]
BRN 1100566 [DBID]
NSC 5341 [DBID]
NSC174633 [DBID]
NSC5341 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 315.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.7±3.0 kJ/mol
Flash Point: 144.6±23.2 °C
Index of Refraction: 1.576
Molar Refractivity: 39.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.33
ACD/LogD (pH 5.5): 0.46
ACD/BCF (pH 5.5): 1.32
ACD/KOC (pH 5.5): 42.56
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.32
ACD/KOC (pH 7.4): 42.47
Polar Surface Area: 69 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 118.4±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) =  0.37
    Log Kow (Exper. database match) =  0.31
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000151  (Modified Grain method)
    MP  (exp database):  151 deg C
    Subcooled liquid VP: 0.00291 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):  3.831e+004
       log Kow used: 0.31 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4300 mg/L (16 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9809.1 mg/L
    Wat Sol (Exper. database match) =  4300.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.22E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.152E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.31  (exp database)
  Log Kaw used:  -4.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8008
   Biowin2 (Non-Linear Model)     :   0.9293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8738  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6258  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2856
   Biowin6 (MITI Non-Linear Model):   0.1960
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  0.388 Pa (0.00291 mm Hg)
  Log Koa (Koawin est  ): 5.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73E-006 
       Octanol/air (Koa) model:  2.9E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000279 
       Mackay model           :  0.000618 
       Octanol/air (Koa) model:  2.32E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4169 E-12 cm3/molecule-sec
      Half-Life =    25.658 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000449 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  148.7
      Log Koc:  2.172 

 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: 0.31 (expkow database)

 Volatilization from Water:
    Henry LC:  4.22E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1741  hours   (72.53 days)
    Half-Life from Model Lake : 1.909E+004  hours   (795.6 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.62            616          1000       
   Water     41.6            360          1000       
   Soil      53.7            720          1000       
   Sediment  0.0776          3.24e+003    0          
     Persistence Time: 445 hr

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