ChemSpider 2D Image | Isopropyl 6-[4-(2-amino-2-oxoethoxy)phenyl]-4-methyl-2-sulfanyl-1,6-dihydropyrimidine-5-carboxylate | C17H21N3O4S

Isopropyl 6-[4-(2-amino-2-oxoethoxy)phenyl]-4-methyl-2-sulfanyl-1,6-dihydropyrimidine-5-carboxylate

  • Molecular FormulaC17H21N3O4S
  • Average mass363.431 Da
  • Monoisotopic mass363.125275 Da
  • ChemSpider ID2166137

More details:

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

4-[4-(2-Amino-2-oxoéthoxy)phényl]-6-méthyl-2-thioxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate d'isopropyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 4-[4-(2-amino-2-oxoethoxy)phenyl]-1,2,3,4-tetrahydro-6-methyl-2-thioxo-, 1-methylethyl ester [ACD/Index Name]
5-pyrimidinecarboxylic acid, 6-[4-(2-amino-2-oxoethoxy)phenyl]-1,6-dihydro-2-mercapto-4-methyl-, 1-methylethyl ester
Isopropyl 4-[4-(2-amino-2-oxoethoxy)phenyl]-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Isopropyl 4-[4-(2-amino-2-oxoethoxy)phenyl]-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
Isopropyl 6-[4-(2-amino-2-oxoethoxy)phenyl]-4-methyl-2-sulfanyl-1,6-dihydropyrimidine-5-carboxylate
Isopropyl-4-[4-(2-amino-2-oxoethoxy)phenyl]-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
374084-29-4 [RN]
methylethyl 6-[4-(carbamoylmethoxy)phenyl]-4-methyl-2-thioxo-1,3,6-trihydropyrimidine-5-carboxylate
propan-2-yl 4-[4-(2-amino-2-oxoethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03513304 [DBID]
BIM-0003472.P001 [DBID]
CBMicro_003466 [DBID]
EU-0044923 [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: 555.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.7±3.0 kJ/mol
    Flash Point: 290.0±32.9 °C
    Index of Refraction: 1.620
    Molar Refractivity: 96.8±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.80
    ACD/LogD (pH 5.5): 0.96
    ACD/BCF (pH 5.5): 3.16
    ACD/KOC (pH 5.5): 79.29
    ACD/LogD (pH 7.4): 0.96
    ACD/BCF (pH 7.4): 3.16
    ACD/KOC (pH 7.4): 79.28
    Polar Surface Area: 135 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 62.0±5.0 dyne/cm
    Molar Volume: 275.5±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.65E-013  (Modified Grain method)
    Subcooled liquid VP: 1.95E-010 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):  656.4
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  425.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.845E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -15.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3009
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3697  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0403  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4462
   Biowin6 (MITI Non-Linear Model):   0.2151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6770
 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):  2.6E-008 Pa (1.95E-010 mm Hg)
  Log Koa (Koawin est  ): 16.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  115 
       Octanol/air (Koa) model:  4.58E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.8670 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  591.4
      Log Koc:  2.772 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.469E-003  L/mol-sec
  Kb Half-Life at pH 8:      14.952  years  
  Kb Half-Life at pH 7:     149.517  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.106 (BCF = 1.275)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.593E+013  hours   (3.164E+012 days)
    Half-Life from Model Lake : 8.283E+014  hours   (3.451E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.46e-006       0.944        1000       
   Water     40.1            900          1000       
   Soil      59.9            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

    Click to predict properties on the Chemicalize site


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