Found 482 results

Search term: MF = 'C_{18}H_{21}N_{3}O_{7}S'
ChemSpider 2D Image | 2-(Ethylsulfanyl)ethyl 1,6-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C18H21N3O7S

2-(Ethylsulfanyl)ethyl 1,6-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC18H21N3O7S
  • Average mass423.440 Da
  • Monoisotopic mass423.110016 Da
  • ChemSpider ID2139201

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

1,6-Diméthyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de 2-(éthylsulfanyl)éthyle [French] [ACD/IUPAC Name]
2-(Ethylsulfanyl)ethyl 1,6-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
2-(Ethylsulfanyl)ethyl-1,6-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-1,6-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-, 2-(ethylthio)ethyl ester [ACD/Index Name]
1,6-Dimethyl-4-(6-nitro-benzo[1,3]dioxol-5-yl)-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid 2-ethylsulfanyl-ethyl ester
2-(ethylsulfanyl)ethyl 1,6-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
2-(ethylsulfanyl)ethyl 4-{6-nitro-1,3-benzodioxol-5-yl}-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
2-(ethylthio)ethyl 1,6-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
2-(ethylthio)ethyl 1,6-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
2-(ethylthio)ethyl 1,6-dimethyl-4-(6-nitrobenzo[d][1,3]dioxol-5-yl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11532088 [DBID]
BAS 00679737 [DBID]
ChemDiv1_001110 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 629.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.2±3.0 kJ/mol
    Flash Point: 334.7±31.5 °C
    Index of Refraction: 1.595
    Molar Refractivity: 104.5±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 2.94
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 52.91
    ACD/KOC (pH 5.5): 596.08
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 52.86
    ACD/KOC (pH 7.4): 595.55
    Polar Surface Area: 148 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 307.6±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-012  (Modified Grain method)
    Subcooled liquid VP: 5.1E-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):  111
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.498 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.082E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -17.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1992
   Biowin2 (Non-Linear Model)     :   0.0673
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1650  (months      )
   Biowin4 (Primary Survey Model) :   3.4233  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0219
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2761
 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):  6.8E-008 Pa (5.1E-010 mm Hg)
  Log Koa (Koawin est  ): 18.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.1 
       Octanol/air (Koa) model:  1.49E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.8868 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.297 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  284.1
      Log Koc:  2.454 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.110 (BCF = 1.288)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.53E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.663E+016  hours   (1.109E+015 days)
    Half-Life from Model Lake : 2.905E+017  hours   (1.21E+016 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       1.35e-009       1.4          1000       
   Water     42.6            1.44e+003    1000       
   Soil      57.3            2.88e+003    1000       
   Sediment  0.0922          1.3e+004     0          
     Persistence Time: 1.3e+003 hr

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