ChemSpider 2D Image | 1-(3-Chloro-4-methylphenyl)thiourea | C8H9ClN2S

1-(3-Chloro-4-methylphenyl)thiourea

  • Molecular FormulaC8H9ClN2S
  • Average mass200.689 Da
  • Monoisotopic mass200.017502 Da
  • ChemSpider ID2038461

More details:

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

1-(3-Chlor-4-methylphenyl)thioharnstoff [German] [ACD/IUPAC Name]
1-(3-Chloro-4-methylphenyl)thiourea [ACD/IUPAC Name]
1-(3-Chloro-4-méthylphényl)thiourée [French] [ACD/IUPAC Name]
117174-84-2 [RN]
Thiourea, N-(3-chloro-4-methylphenyl)- [ACD/Index Name]
(3-chloro-4-methylphenyl)thiourea
(3-Chloro-4-methyl-phenyl)-thiourea
[117174-84-2] [RN]
1-(3-chloranyl-4-methyl-phenyl)thiourea
1-(3-Chloro-4-methylphenyl)-2-thiourea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02528131 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 310.4±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.1±3.0 kJ/mol
    Flash Point: 141.5±30.7 °C
    Index of Refraction: 1.701
    Molar Refractivity: 56.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.22
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 25.36
    ACD/KOC (pH 5.5): 352.12
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 25.36
    ACD/KOC (pH 7.4): 352.10
    Polar Surface Area: 70 Å2
    Polarizability: 22.4±0.5 10-24cm3
    Surface Tension: 65.8±3.0 dyne/cm
    Molar Volume: 145.8±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000124  (Modified Grain method)
    Subcooled liquid VP: 0.000746 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):  6531
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.12E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.014E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -5.536  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7344
   Biowin2 (Non-Linear Model)     :   0.8041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4200  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5298  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3140
   Biowin6 (MITI Non-Linear Model):   0.1264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7921
 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):  0.0995 Pa (0.000746 mm Hg)
  Log Koa (Koawin est  ): 7.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.02E-005 
       Octanol/air (Koa) model:  1.16E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00109 
       Mackay model           :  0.00241 
       Octanol/air (Koa) model:  0.00093 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.9218 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.216 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.45
      Log Koc:  1.720 

 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 = 0.950 (BCF = 8.923)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  7.12E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.165E+004  hours   (485.4 days)
    Half-Life from Model Lake : 1.272E+005  hours   (5301 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       0.178           4.43         1000       
   Water     26.3            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 957 hr

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