ChemSpider 2D Image | Pentyl 6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C17H22N2O2S

Pentyl 6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC17H22N2O2S
  • Average mass318.434 Da
  • Monoisotopic mass318.140198 Da
  • ChemSpider ID2130883

More details:

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

5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-6-methyl-4-phenyl-2-thioxo-, pentyl ester [ACD/Index Name]
6-Méthyl-4-phényl-2-thioxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de pentyle [French] [ACD/IUPAC Name]
Pentyl 6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Pentyl-6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
300360-15-0 [RN]
6-Methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid pentyl ester
pentyl 4-methyl-6-phenyl-2-thioxo-1,3,6-trihydropyrimidine-5-carboxylate
pentyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
pentyl 6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

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

BIM-0025724.P001 [DBID]
CBMicro_025804 [DBID]
EU-0001920 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 429.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.5±3.0 kJ/mol
    Flash Point: 213.7±31.5 °C
    Index of Refraction: 1.595
    Molar Refractivity: 91.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.51
    ACD/LogD (pH 5.5): 4.32
    ACD/BCF (pH 5.5): 1130.64
    ACD/KOC (pH 5.5): 5335.43
    ACD/LogD (pH 7.4): 4.32
    ACD/BCF (pH 7.4): 1130.48
    ACD/KOC (pH 7.4): 5334.68
    Polar Surface Area: 82 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 51.9±5.0 dyne/cm
    Molar Volume: 268.8±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-009  (Modified Grain method)
    Subcooled liquid VP: 9.36E-008 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):  94.56
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2398 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.495E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -7.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2168
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9018  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0967  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4650
   Biowin6 (MITI Non-Linear Model):   0.3284
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1587
 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):  1.25E-005 Pa (9.36E-008 mm Hg)
  Log Koa (Koawin est  ): 11.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.24 
       Octanol/air (Koa) model:  0.0498 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.897 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  0.799 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.8842 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.722 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4151
      Log Koc:  3.618 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.658E-003  L/mol-sec
  Kb Half-Life at pH 8:      13.243  years  
  Kb Half-Life at pH 7:     132.432  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.017 (BCF = 103.9)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.554E+006  hours   (1.064E+005 days)
    Half-Life from Model Lake : 2.787E+007  hours   (1.161E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       0.0491          1.04         1000       
   Water     20.1            360          1000       
   Soil      78.9            720          1000       
   Sediment  0.947           3.24e+003    0          
     Persistence Time: 595 hr

    Click to predict properties on the Chemicalize site


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