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Search term: MF = 'C_{12}H_{16}N_{2}O_{2}S'
ChemSpider 2D Image | N-[(2-Methoxyphenyl)carbamothioyl]-2-methylpropanamide | C12H16N2O2S

N-[(2-Methoxyphenyl)carbamothioyl]-2-methylpropanamide

  • Molecular FormulaC12H16N2O2S
  • Average mass252.333 Da
  • Monoisotopic mass252.093246 Da
  • ChemSpider ID740565

More details:

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

N-[(2-Methoxyphenyl)carbamothioyl]-2-methylpropanamid [German] [ACD/IUPAC Name]
N-[(2-Methoxyphenyl)carbamothioyl]-2-methylpropanamide [ACD/IUPAC Name]
N-[(2-Méthoxyphényl)carbamothioyl]-2-méthylpropanamide [French] [ACD/IUPAC Name]
Propanamide, N-[[(2-methoxyphenyl)amino]thioxomethyl]-2-methyl- [ACD/Index Name]
1-(2-methoxyphenyl)-3-(2-methylpropanoyl)thiourea
1-Isobutyryl-3-(2-methoxy-phenyl)-thiourea
380207-59-0 [RN]
MFCD01470049
N-{[(2-methoxyphenyl)amino]carbonothioyl}-2-methylpropanamide
N-{[(2-methoxyphenyl)amino]thioxomethyl}-2-methylpropanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40275188 [DBID]
MLS000579034 [DBID]
SMR000186623 [DBID]
ZINC00381372 [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: 1.600
    Molar Refractivity: 71.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.84
    ACD/LogD (pH 5.5): 1.87
    ACD/BCF (pH 5.5): 15.48
    ACD/KOC (pH 5.5): 247.31
    ACD/LogD (pH 7.4): 1.86
    ACD/BCF (pH 7.4): 15.29
    ACD/KOC (pH 7.4): 244.26
    Polar Surface Area: 82 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 210.2±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.66E-008  (Modified Grain method)
    Subcooled liquid VP: 2.96E-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):  149.9
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2948 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.918E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -8.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1796
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4750  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9717  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3934
   Biowin6 (MITI Non-Linear Model):   0.2270
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9079
 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):  0.000395 Pa (2.96E-006 mm Hg)
  Log Koa (Koawin est  ): 11.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0076 
       Octanol/air (Koa) model:  0.0741 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.215 
       Mackay model           :  0.378 
       Octanol/air (Koa) model:  0.856 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.7449 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.806 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.297 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.94
      Log Koc:  1.567 

 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 = 1.270 (BCF = 18.63)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.163E+007  hours   (1.318E+006 days)
    Half-Life from Model Lake : 3.451E+008  hours   (1.438E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       0.000325        5.61         1000       
   Water     15.5            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.142           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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