ChemSpider 2D Image | 4-chloro-N-[[(4,6-dimethyl-2-pyrimidinyl)thio]methyl]benzamide | C14H14ClN3OS

4-chloro-N-[[(4,6-dimethyl-2-pyrimidinyl)thio]methyl]benzamide

  • Molecular FormulaC14H14ClN3OS
  • Average mass307.798 Da
  • Monoisotopic mass307.054596 Da
  • ChemSpider ID798296

More details:

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

4-Chlor-N-{[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]methyl}benzamid [German] [ACD/IUPAC Name]
4-chloro-N-[[(4,6-dimethyl-2-pyrimidinyl)thio]methyl]benzamide
4-Chloro-N-{[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]methyl}benzamide [ACD/IUPAC Name]
4-Chloro-N-{[(4,6-diméthyl-2-pyrimidinyl)sulfanyl]méthyl}benzamide [French] [ACD/IUPAC Name]
4-chloro-N-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}benzamide
Benzamide, 4-chloro-N-[[(4,6-dimethyl-2-pyrimidinyl)thio]methyl]- [ACD/Index Name]
4-chloro-N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
578754-76-4 [RN]
N-[(4,6-dimethylpyrimidin-2-ylthio)methyl](4-chlorophenyl)carboxamide

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

MLS000557420 [DBID]
SMR000148337 [DBID]
ZINC00498964 [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: 505.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.5±3.0 kJ/mol
    Flash Point: 259.5±30.1 °C
    Index of Refraction: 1.632
    Molar Refractivity: 82.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 2.93
    ACD/BCF (pH 5.5): 99.47
    ACD/KOC (pH 5.5): 936.61
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 99.47
    ACD/KOC (pH 7.4): 936.63
    Polar Surface Area: 80 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 62.6±5.0 dyne/cm
    Molar Volume: 230.5±5.0 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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-009  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  20.73
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  341.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.931E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -8.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7381
   Biowin2 (Non-Linear Model)     :   0.6149
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1085  (months      )
   Biowin4 (Primary Survey Model) :   3.3067  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1027
   Biowin6 (MITI Non-Linear Model):   0.0171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3288
 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):  1.47E-005 Pa (1.1E-007 mm Hg)
  Log Koa (Koawin est  ): 11.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.205 
       Octanol/air (Koa) model:  0.101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.881 
       Mackay model           :  0.942 
       Octanol/air (Koa) model:  0.89 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.9974 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.731 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.912 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2557
      Log Koc:  3.408 

 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 = 1.759 (BCF = 57.37)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  9.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.114E+007  hours   (4.642E+005 days)
    Half-Life from Model Lake : 1.215E+008  hours   (5.064E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       0.00515         5.46         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.402           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement