ChemSpider 2D Image | 1-(4-Chlorobenzyl)-3-(3-pyridinyl)thiourea | C13H12ClN3S

1-(4-Chlorobenzyl)-3-(3-pyridinyl)thiourea

  • Molecular FormulaC13H12ClN3S
  • Average mass277.772 Da
  • Monoisotopic mass277.044037 Da
  • ChemSpider ID12634427

More details:

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

1-(4-Chlorbenzyl)-3-(3-pyridinyl)thioharnstoff [German] [ACD/IUPAC Name]
1-(4-Chlorobenzyl)-3-(3-pyridinyl)thiourea [ACD/IUPAC Name]
1-(4-Chlorobenzyl)-3-(3-pyridinyl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-[(4-chlorophenyl)methyl]-N'-3-pyridinyl- [ACD/Index Name]
{[(4-chlorophenyl)methyl]amino}(3-pyridylamino)methane-1-thione
1-(4-chlorobenzyl)-3-pyridin-3-ylthiourea
1-(4-Chloro-benzyl)-3-pyridin-3-yl-thiourea
1-[(4-CHLOROPHENYL)METHYL]-3-(PYRIDIN-3-YL)THIOUREA
MFCD07030034
N-(4-chlorobenzyl)-N'-3-pyridinylthiourea

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

Density: 1.4±0.1 g/cm3
Boiling Point: 426.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 211.5±31.5 °C
Index of Refraction: 1.695
Molar Refractivity: 78.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 58.41
ACD/KOC (pH 5.5): 614.37
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.23
ACD/KOC (pH 7.4): 707.15
Polar Surface Area: 69 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 65.1±3.0 dyne/cm
Molar Volume: 205.1±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-007  (Modified Grain method)
    Subcooled liquid VP: 8.02E-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):  1050
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.775 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.180E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -9.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4885
   Biowin2 (Non-Linear Model)     :   0.1303
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1103  (months      )
   Biowin4 (Primary Survey Model) :   3.4683  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0049
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2638
 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):  0.00107 Pa (8.02E-006 mm Hg)
  Log Koa (Koawin est  ): 11.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00281 
       Octanol/air (Koa) model:  0.152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.092 
       Mackay model           :  0.183 
       Octanol/air (Koa) model:  0.924 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.4520 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1853
      Log Koc:  3.268 

 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 = 1.288 (BCF = 19.39)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.505E+007  hours   (2.711E+006 days)
    Half-Life from Model Lake : 7.097E+008  hours   (2.957E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       9.46e-005       3.15         1000       
   Water     13.8            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  0.138           1.3e+004     0          
     Persistence Time: 2.43e+003 hr

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