ChemSpider 2D Image | Benzaldehyde benzenesulfonylhydrazone | C13H12N2O2S

Benzaldehyde benzenesulfonylhydrazone

  • Molecular FormulaC13H12N2O2S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5260020

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Benzylidene-2-(phenylsulfonyl)hydrazine
Benzaldehyde benzenesulfonylhydrazone
Benzenesulfonic acid, (phenylmethylene)hydrazide
Benzenesulfonic acid, 2-[(1E)-phenylmethylene]hydrazide [ACD/Index Name]
Benzenesulfonic acid, benzylidenehydrazide
N'-[(E)-Phenylmethylen]benzolsulfonohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-Phenylmethylene]benzenesulfonohydrazide [ACD/IUPAC Name]
N'-[(E)-Phénylméthylène]benzènesulfonohydrazide [French] [ACD/IUPAC Name]
1395103-14-6 [RN]
1666-16-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC623218 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-007  (Modified Grain method)
    Subcooled liquid VP: 7.05E-006 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):  180.1
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.955 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.12E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.102E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -5.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8798
   Biowin2 (Non-Linear Model)     :   0.9484
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6679  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4819  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0101
   Biowin6 (MITI Non-Linear Model):   0.0286
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3512
 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):  0.00094 Pa (7.05E-006 mm Hg)
  Log Koa (Koawin est  ): 7.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00319 
       Octanol/air (Koa) model:  1.69E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.103 
       Mackay model           :  0.203 
       Octanol/air (Koa) model:  0.00135 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9828 E-12 cm3/molecule-sec
      Half-Life =     1.532 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.381 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.153 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.191E+004
      Log Koc:  4.341 

 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 = 1.158 (BCF = 14.4)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  9.12E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.036E+004  hours   (431.6 days)
    Half-Life from Model Lake : 1.131E+005  hours   (4714 days)

 Removal In Wastewater Treatment:
    Total removal:               2.87  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.473           36.8         1000       
   Water     19.7            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.138           8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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