ChemSpider 2D Image | 1-(3-Chloro-2-methylphenyl)-3-[2-(2-pyridinyl)ethyl]thiourea | C15H16ClN3S

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

  • Molecular FormulaC15H16ClN3S
  • Average mass305.826 Da
  • Monoisotopic mass305.075348 Da
  • ChemSpider ID2013253

More details:

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

1-(3-Chlor-2-methylphenyl)-3-[2-(2-pyridinyl)ethyl]thioharnstoff [German] [ACD/IUPAC Name]
1-(3-Chloro-2-methylphenyl)-3-[2-(2-pyridinyl)ethyl]thiourea [ACD/IUPAC Name]
1-(3-Chloro-2-méthylphényl)-3-[2-(2-pyridinyl)éthyl]thiourée [French] [ACD/IUPAC Name]
N-(3-chloro-2-methylphenyl)-N'-[2-(2-pyridinyl)ethyl]thiourea
Thiourea, N-(3-chloro-2-methylphenyl)-N'-[2-(2-pyridinyl)ethyl]- [ACD/Index Name]

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

ZINC00098343 [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: 431.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 214.9±31.5 °C
Index of Refraction: 1.665
Molar Refractivity: 88.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 183.00
ACD/KOC (pH 5.5): 1332.20
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 244.89
ACD/KOC (pH 7.4): 1782.76
Polar Surface Area: 69 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 237.9±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.76E-008  (Modified Grain method)
    Subcooled liquid VP: 2.17E-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):  1870
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7442 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.240E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -9.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5844
   Biowin2 (Non-Linear Model)     :   0.2419
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8987  (months      )
   Biowin4 (Primary Survey Model) :   3.2908  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0057
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6286
 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):  0.000289 Pa (2.17E-006 mm Hg)
  Log Koa (Koawin est  ): 12.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0104 
       Octanol/air (Koa) model:  1.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.272 
       Mackay model           :  0.453 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.6740 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.139 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.363 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5767
      Log Koc:  3.761 

 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 = 2.087 (BCF = 122.2)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.675E+007  hours   (1.948E+006 days)
    Half-Life from Model Lake :   5.1E+008  hours   (2.125E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       0.000156        2.28         1000       
   Water     9.01            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.05            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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