ChemSpider 2D Image | N-benzoyl-N'-(3-pyridylmethyl)thiourea | C14H13N3OS

N-benzoyl-N'-(3-pyridylmethyl)thiourea

  • Molecular FormulaC14H13N3OS
  • Average mass271.337 Da
  • Monoisotopic mass271.077942 Da
  • ChemSpider ID606629

More details:

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

3-BENZOYL-1-(PYRIDIN-3-YLMETHYL)THIOUREA
3-BENZOYL-1-[(PYRIDIN-3-YL)METHYL]THIOUREA
Benzamide, N-[[(3-pyridinylmethyl)amino]thioxomethyl]- [ACD/Index Name]
N-[(3-Pyridinylmethyl)carbamothioyl]benzamid [German] [ACD/IUPAC Name]
N-[(3-Pyridinylmethyl)carbamothioyl]benzamide [ACD/IUPAC Name]
N-[(3-Pyridinylméthyl)carbamothioyl]benzamide [French] [ACD/IUPAC Name]
N-benzoyl-N'-(3-pyridylmethyl)thiourea
118708-30-8 [RN]
1-Benzoyl-3-pyridin-3-ylmethyl-thiourea
N-(pyridin-3-ylmethylcarbamothioyl)benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_005813 [DBID]
MLS000666498 [DBID]
SMR000268835 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.649
    Molar Refractivity: 78.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.35
    ACD/LogD (pH 5.5): 1.67
    ACD/BCF (pH 5.5): 10.69
    ACD/KOC (pH 5.5): 184.57
    ACD/LogD (pH 7.4): 1.67
    ACD/BCF (pH 7.4): 10.76
    ACD/KOC (pH 7.4): 185.66
    Polar Surface Area: 86 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 62.2±3.0 dyne/cm
    Molar Volume: 214.0±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-009  (Modified Grain method)
    Subcooled liquid VP: 1.74E-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):  4805
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  161.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.962E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -12.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0122
   Biowin2 (Non-Linear Model)     :   0.9910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2990  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8533  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1429
   Biowin6 (MITI Non-Linear Model):   0.0457
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3066
 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):  2.32E-005 Pa (1.74E-007 mm Hg)
  Log Koa (Koawin est  ): 14.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  39.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.824 
       Mackay model           :  0.912 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.8830 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.607 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.868 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1317
      Log Koc:  3.120 

 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 = 0.988 (BCF = 9.734)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.104E+010  hours   (1.71E+009 days)
    Half-Life from Model Lake : 4.477E+011  hours   (1.865E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       1.62e-006       3.21         1000       
   Water     19.9            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.0982          8.1e+003     0          
     Persistence Time: 1.52e+003 hr

    Click to predict properties on the Chemicalize site


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