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Search term: MF = 'C_{12}H_{16}N_{2}O_{2}S'
ChemSpider 2D Image | N-[(2-Hydroxy-5-methylphenyl)carbamothioyl]-2-methylpropanamide | C12H16N2O2S

N-[(2-Hydroxy-5-methylphenyl)carbamothioyl]-2-methylpropanamide

  • Molecular FormulaC12H16N2O2S
  • Average mass252.333 Da
  • Monoisotopic mass252.093246 Da
  • ChemSpider ID832044

More details:

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

N-[(2-Hydroxy-5-methylphenyl)carbamothioyl]-2-methylpropanamid [German] [ACD/IUPAC Name]
N-[(2-Hydroxy-5-methylphenyl)carbamothioyl]-2-methylpropanamide [ACD/IUPAC Name]
N-[(2-Hydroxy-5-méthylphényl)carbamothioyl]-2-méthylpropanamide [French] [ACD/IUPAC Name]
Propanamide, N-[[(2-hydroxy-5-methylphenyl)amino]thioxomethyl]-2-methyl- [ACD/Index Name]
1-(2-HYDROXY-5-METHYLPHENYL)-3-(2-METHYLPROPANOYL)THIOUREA
1-(2-Hydroxy-5-methyl-phenyl)-3-isobutyryl-thiourea
708289-54-7 [RN]
AC1LINU1
AGN-PC-0JYKJC
ARONIS009163
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/42613581 [DBID]
ZINC00567025 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.635
    Molar Refractivity: 72.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.04
    ACD/LogD (pH 5.5): 1.82
    ACD/BCF (pH 5.5): 14.24
    ACD/KOC (pH 5.5): 232.92
    ACD/LogD (pH 7.4): 1.81
    ACD/BCF (pH 7.4): 13.87
    ACD/KOC (pH 7.4): 226.90
    Polar Surface Area: 93 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 58.2±3.0 dyne/cm
    Molar Volume: 200.9±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-009  (Modified Grain method)
    Subcooled liquid VP: 1.41E-007 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):  585.8
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  131.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.72E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.700E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -11.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2182
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5147  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8657  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2952
   Biowin6 (MITI Non-Linear Model):   0.1310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2020
 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):  1.88E-005 Pa (1.41E-007 mm Hg)
  Log Koa (Koawin est  ): 14.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.16 
       Octanol/air (Koa) model:  36.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.852 
       Mackay model           :  0.927 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.9573 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.511 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.89 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  136.1
      Log Koc:  2.134 

 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 = 1.259 (BCF = 18.18)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  5.72E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.626E+010  hours   (6.775E+008 days)
    Half-Life from Model Lake : 1.774E+011  hours   (7.391E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       4.14e-006       3.02         1000       
   Water     15.7            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.138           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


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