ChemSpider 2D Image | 3-benzoyl-1-(6-methylpyridin-2-yl)thiourea | C14H13N3OS

3-benzoyl-1-(6-methylpyridin-2-yl)thiourea

  • Molecular FormulaC14H13N3OS
  • Average mass271.337 Da
  • Monoisotopic mass271.077942 Da
  • ChemSpider ID1634598

More details:

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

3-benzoyl-1-(6-methylpyridin-2-yl)thiourea
96938-51-1 [RN]
Benzamide, N-[[(6-methyl-2-pyridinyl)amino]thioxomethyl]- [ACD/Index Name]
N-(6-methylpyridine-2-ylcarbamothioyl)benzamide
N-[(6-Methyl-2-pyridinyl)carbamothioyl]benzamid [German] [ACD/IUPAC Name]
N-[(6-Methyl-2-pyridinyl)carbamothioyl]benzamide [ACD/IUPAC Name]
N-[(6-Méthyl-2-pyridinyl)carbamothioyl]benzamide [French] [ACD/IUPAC Name]
1-Benzoyl-3-(6-methyl-pyridin-2-yl)-thiourea
1-BENZOYL-3-(6-METHYLPYRIDIN-2-YL)THIOUREA
DS-8994
More...

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

AIDS128239 [DBID]
AIDS-128239 [DBID]
NSC249309 [DBID]
ZINC02831418 [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: 1.687
    Molar Refractivity: 79.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 2.03
    ACD/BCF (pH 5.5): 20.40
    ACD/KOC (pH 5.5): 300.90
    ACD/LogD (pH 7.4): 1.97
    ACD/BCF (pH 7.4): 17.68
    ACD/KOC (pH 7.4): 260.81
    Polar Surface Area: 86 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 65.9±3.0 dyne/cm
    Molar Volume: 208.1±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.10  (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):  69.03
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.791 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.365E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -11.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0669
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2241  (months      )
   Biowin4 (Primary Survey Model) :   3.7847  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2319
   Biowin6 (MITI Non-Linear Model):   0.0614
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5756
 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  ): 14.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  50.4 
   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 =  28.5454 E-12 cm3/molecule-sec
      Half-Life =     0.375 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.496 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    :  257.2
      Log Koc:  2.410 

 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 = 1.478 (BCF = 30.03)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  8.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.195E+010  hours   (4.98E+008 days)
    Half-Life from Model Lake : 1.304E+011  hours   (5.432E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       3.25e-006       8.99         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.198           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement