ChemSpider 2D Image | Acetic acid, ((phenylsulfonyl)hydrazono)- | C8H8N2O4S

Acetic acid, ((phenylsulfonyl)hydrazono)-

  • Molecular FormulaC8H8N2O4S
  • Average mass228.225 Da
  • Monoisotopic mass228.020477 Da
  • ChemSpider ID7879026

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-[(Phenylsulfonyl)hydrazono]acetic acid [ACD/IUPAC Name]
(2E)-[(Phenylsulfonyl)hydrazono]essigsäure [German] [ACD/IUPAC Name]
Acetic acid, ((phenylsulfonyl)hydrazono)-
Acetic acid, [(phenylsulfonyl)hydrazono]-
Acetic acid, 2-[2-(phenylsulfonyl)hydrazinylidene]-, (2E)- [ACD/Index Name]
Acide (2E)-[(phénylsulfonyl)hydrazono]acétique [French] [ACD/IUPAC Name]
[2-(PHENYLSULFONYL)HYDRAZINYLIDENE]ACETIC ACID
19395-50-7 [RN]
19829-79-9 [RN]

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

JDR 004 [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: 440.5±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 220.2±24.0 °C
Index of Refraction: 1.609
Molar Refractivity: 54.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.63
ACD/LogD (pH 5.5): -2.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 61.6±7.0 dyne/cm
Molar Volume: 157.2±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) =  -0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-007  (Modified Grain method)
    Subcooled liquid VP: 7.76E-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):  8.36e+004
       log Kow used: -0.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94608 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.300E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.04  (KowWin est)
  Log Kaw used:  -8.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8397
   Biowin2 (Non-Linear Model)     :   0.9012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0814  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9089  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2048
   Biowin6 (MITI Non-Linear Model):   0.0811
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5980
 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):  0.00103 Pa (7.76E-006 mm Hg)
  Log Koa (Koawin est  ): 8.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0029 
       Octanol/air (Koa) model:  3.26E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0948 
       Mackay model           :  0.188 
       Octanol/air (Koa) model:  0.0026 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3919 E-12 cm3/molecule-sec
      Half-Life =     4.472 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    53.662 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.8
      Log Koc:  1.706 

 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: -0.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.265E+006  hours   (2.194E+005 days)
    Half-Life from Model Lake : 5.743E+007  hours   (2.393E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00444         107          1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr

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