ChemSpider 2D Image | 2-[(3-Methylbenzyl)sulfanyl]acetohydrazide | C10H14N2OS

2-[(3-Methylbenzyl)sulfanyl]acetohydrazide

  • Molecular FormulaC10H14N2OS
  • Average mass210.296 Da
  • Monoisotopic mass210.082687 Da
  • ChemSpider ID12800419

More details:






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

2-[(3-Methylbenzyl)sulfanyl]acetohydrazid [German] [ACD/IUPAC Name]
2-[(3-Methylbenzyl)sulfanyl]acetohydrazide [ACD/IUPAC Name]
2-[(3-Méthylbenzyl)sulfanyl]acétohydrazide [French] [ACD/IUPAC Name]
Acetic acid, 2-[[(3-methylphenyl)methyl]thio]-, hydrazide [ACD/Index Name]
(3-Methyl-benzylsulfanyl)-acetic acid hydrazide
2-((3-Methylbenzyl)thio)acetohydrazide
2-[(3-Methylbenzyl)thio]acetohydrazide
2-[(3-methylphenyl)methylsulfanyl]acetohydrazide
2-[(3-methylphenyl)methylthio]acetohydrazide
2-{[(3-METHYLPHENYL)METHYL]SULFANYL}ACETOHYDRAZIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD04058073 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 405.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 199.2±25.4 °C
Index of Refraction: 1.592
Molar Refractivity: 60.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 4.74
ACD/KOC (pH 5.5): 105.92
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.75
ACD/KOC (pH 7.4): 106.16
Polar Surface Area: 80 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 178.6±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.08E-007  (Modified Grain method)
    Subcooled liquid VP: 1.22E-005 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):  2166
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2569e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.44E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.767E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -11.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7021
   Biowin2 (Non-Linear Model)     :   0.6456
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6596  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2184
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1012
 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):  0.00163 Pa (1.22E-005 mm Hg)
  Log Koa (Koawin est  ): 13.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00184 
       Octanol/air (Koa) model:  3.99 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0625 
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.7336 E-12 cm3/molecule-sec
      Half-Life =     0.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.921 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2428
      Log Koc:  3.385 

 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 = 0.429 (BCF = 2.686)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.44E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.912E+010  hours   (7.968E+008 days)
    Half-Life from Model Lake : 2.086E+011  hours   (8.692E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       5.55e-007       7.84         1000       
   Water     33.5            900          1000       
   Soil      66.5            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr




                    

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