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ChemSpider 2D Image | 1-(3-Chloro-2-methylphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea | C17H19ClN2OS

1-(3-Chloro-2-methylphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea

  • Molecular FormulaC17H19ClN2OS
  • Average mass334.864 Da
  • Monoisotopic mass334.090668 Da
  • ChemSpider ID700436

More details:

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

1-(3-Chlor-2-methylphenyl)-3-[2-(4-methoxyphenyl)ethyl]thioharnstoff [German] [ACD/IUPAC Name]
1-(3-Chloro-2-methylphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea [ACD/IUPAC Name]
1-(3-Chloro-2-méthylphényl)-3-[2-(4-méthoxyphényl)éthyl]thiourée [French] [ACD/IUPAC Name]
Thiourea, N-(3-chloro-2-methylphenyl)-N'-[2-(4-methoxyphenyl)ethyl]- [ACD/Index Name]
[(3-chloro-2-methylphenyl)amino]{[2-(4-methoxyphenyl)ethyl]amino}methane-1-thione
1-(3-Chloro-2-methyl-phenyl)-3-[2-(4-methoxy-phenyl)-ethyl]-thiourea
433324-57-3 [RN]
MFCD03170361
N-(3-chloro-2-methylphenyl)-N'-[2-(4-methoxyphenyl)ethyl]thiourea

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

ZINC00307369 [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: 458.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.9±3.0 kJ/mol
    Flash Point: 231.0±31.5 °C
    Index of Refraction: 1.641
    Molar Refractivity: 96.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 4.58
    ACD/BCF (pH 5.5): 1794.84
    ACD/KOC (pH 5.5): 7427.25
    ACD/LogD (pH 7.4): 4.58
    ACD/BCF (pH 7.4): 1794.75
    ACD/KOC (pH 7.4): 7426.89
    Polar Surface Area: 65 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 268.6±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-008  (Modified Grain method)
    Subcooled liquid VP: 7.73E-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):  5.196
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0077451 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.92E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.492E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -7.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8571
   Biowin2 (Non-Linear Model)     :   0.9115
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9905  (months      )
   Biowin4 (Primary Survey Model) :   3.3448  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1371
   Biowin6 (MITI Non-Linear Model):   0.0246
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1712
 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):  0.000103 Pa (7.73E-007 mm Hg)
  Log Koa (Koawin est  ): 12.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0291 
       Octanol/air (Koa) model:  0.47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.513 
       Mackay model           :  0.7 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.7830 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.925 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.606 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4105
      Log Koc:  3.613 

 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 = 3.065 (BCF = 1161)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  9.92E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.08E+006  hours   (4.5E+004 days)
    Half-Life from Model Lake : 1.178E+007  hours   (4.909E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       0.00773         1.85         1000       
   Water     7.15            1.44e+003    1000       
   Soil      75.7            2.88e+003    1000       
   Sediment  17.1            1.3e+004     0          
     Persistence Time: 3.03e+003 hr

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