ChemSpider 2D Image | MFCD01204117 | C10H13N3O2S

MFCD01204117

  • Molecular FormulaC10H13N3O2S
  • Average mass239.294 Da
  • Monoisotopic mass239.072845 Da
  • ChemSpider ID3528193

More details:

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

35687-20-8 [RN]
Acetic acid, 2-phenoxy-, 2-[(methylamino)thioxomethyl]hydrazide [ACD/Index Name]
MFCD01204117
N-Méthyl-2-(2-phénoxyacétyl)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
N-Methyl-2-(phenoxyacetyl)hydrazincarbothioamid [German] [ACD/IUPAC Name]
N-Methyl-2-(phenoxyacetyl)hydrazinecarbothioamide [ACD/IUPAC Name]
acetic acid, phenoxy-, 2-[(methylamino)thioxomethyl]hydrazide
N-[(methylcarbamothioyl)amino]-2-phenoxyacetamide
N-{[(methylamino)thioxomethyl]amino}-2-phenoxyacetamide
N-Methyl-2-(2-phenoxyacetyl)hydrazinecarbothioamide

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

A2686/0114518 [DBID]
ZINC03617149 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.593
Molar Refractivity: 64.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.75
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.23
ACD/KOC (pH 5.5): 40.34
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.21
ACD/KOC (pH 7.4): 39.73
Polar Surface Area: 94 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 191.5±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) =  0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.73E-008  (Modified Grain method)
    Subcooled liquid VP: 2.17E-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):  1.089e+004
       log Kow used: 0.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47274 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.657E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.46  (KowWin est)
  Log Kaw used:  -11.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1038
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5800  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7899  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0400
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1337
 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):  0.000289 Pa (2.17E-006 mm Hg)
  Log Koa (Koawin est  ): 11.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0104 
       Octanol/air (Koa) model:  0.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.272 
       Mackay model           :  0.453 
       Octanol/air (Koa) model:  0.906 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.5419 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.810 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.363 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  112
      Log Koc:  2.049 

 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: 0.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.289E+009  hours   (2.621E+008 days)
    Half-Life from Model Lake : 6.861E+010  hours   (2.859E+009 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       2.94e-006       1.62         1000       
   Water     44.6            900          1000       
   Soil      55.4            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 998 hr

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