ChemSpider 2D Image | MFCD00718230 | C20H20N2O3S

MFCD00718230

  • Molecular FormulaC20H20N2O3S
  • Average mass368.449 Da
  • Monoisotopic mass368.119476 Da
  • ChemSpider ID2094993

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

4-[4-(Benzyloxy)phényl]-6-méthyl-2-thioxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de méthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-6-methyl-4-[4-(phenylmethoxy)phenyl]-2-thioxo-, methyl ester [ACD/Index Name]
Methyl 4-[4-(benzyloxy)phenyl]-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Methyl-4-[4-(benzyloxy)phenyl]-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
MFCD00718230
301322-97-4 [RN]
4(4-BENZYLOXY-PH)-6-ME-2-THIOXO-1,2,3,4-4H-PYRIMIDINE-5-CARBOXYLIC ACID ME ESTER
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
methyl 4-(4-(benzyloxy)phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
methyl 4-[4-(benzyloxy)phenyl]-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11557796 [DBID]
BAS 00603628 [DBID]
EU-0002272 [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: 509.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±3.0 kJ/mol
    Flash Point: 262.1±32.9 °C
    Index of Refraction: 1.650
    Molar Refractivity: 103.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.95
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 364.56
    ACD/KOC (pH 5.5): 2373.13
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 364.52
    ACD/KOC (pH 7.4): 2372.87
    Polar Surface Area: 92 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 60.3±5.0 dyne/cm
    Molar Volume: 284.9±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-011  (Modified Grain method)
    Subcooled liquid VP: 2.59E-009 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):  66.84
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34864 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.28E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.131E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -10.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2165
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4348  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8325  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2909
   Biowin6 (MITI Non-Linear Model):   0.0999
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1560
 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):  3.45E-007 Pa (2.59E-009 mm Hg)
  Log Koa (Koawin est  ): 13.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.69 
       Octanol/air (Koa) model:  21.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.9154 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.027E+004
      Log Koc:  4.012 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.881 (BCF = 76.11)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  6.28E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.79E+009  hours   (7.456E+007 days)
    Half-Life from Model Lake : 1.952E+010  hours   (8.134E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       0.00232         0.941        1000       
   Water     12.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.622           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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