ChemSpider 2D Image | 1-(2-Methylphenyl)thiourea | C8H10N2S


  • Molecular FormulaC8H10N2S
  • Average mass166.243 Da
  • Monoisotopic mass166.056473 Da
  • ChemSpider ID2067367

More details:

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

1-(2-Methylphenyl)thioharnstoff [German] [ACD/IUPAC Name]
1-(2-Methylphenyl)thiourea [ACD/IUPAC Name]
1-(2-Méthylphényl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-(2-methylphenyl)- [ACD/Index Name]
210-395-3 [EINECS]

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

AI3-24571 [DBID]
AIDS114910 [DBID]
AIDS-114910 [DBID]
HSDB 6399 [DBID]
Maybridge1_008686 [DBID]
NSC 5786 [DBID]
NSC5786 [DBID]
ZINC03127430 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 275.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.4±3.0 kJ/mol
Flash Point: 120.4±25.4 °C
Index of Refraction: 1.696
Molar Refractivity: 51.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.19
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 4.56
ACD/KOC (pH 5.5): 103.08
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 4.56
ACD/KOC (pH 7.4): 103.08
Polar Surface Area: 70 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 64.6±3.0 dyne/cm
Molar Volume: 133.8±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.95E-005  (Modified Grain method)
    MP  (exp database):  162 deg C
    Subcooled liquid VP: 0.00254 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):  3.423e+004
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.382 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.61E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.358E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -5.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9332
   Biowin2 (Non-Linear Model)     :   0.9805
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7027  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7448  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4185
   Biowin6 (MITI Non-Linear Model):   0.3544
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4853
 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):  0.339 Pa (0.00254 mm Hg)
  Log Koa (Koawin est  ): 6.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86E-006 
       Octanol/air (Koa) model:  1.98E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00032 
       Mackay model           :  0.000708 
       Octanol/air (Koa) model:  0.000158 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.4286 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.748 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000514 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.39
      Log Koc:  1.510 

 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 = 0.454 (BCF = 2.846)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  9.61E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7857  hours   (327.4 days)
    Half-Life from Model Lake : 8.582E+004  hours   (3576 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.208           3.5          1000       
   Water     39.9            900          1000       
   Soil      59.8            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 730 hr


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