ChemSpider 2D Image | Isopropyl 4-{[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl]methyl}benzoate | C23H19N3O5S

Isopropyl 4-{[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl]methyl}benzoate

  • Molecular FormulaC23H19N3O5S
  • Average mass449.479 Da
  • Monoisotopic mass449.104553 Da
  • ChemSpider ID1008230

More details:

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

benzoic acid, 4-[[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl]methyl]-, 1-methylethyl ester
Isopropyl 4-{[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl]methyl}benzoate
isopropyl 4-((5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)methyl)benzoate
methylethyl 4-{[5-(3-nitrophenyl)-4-oxo-3-hydrothiopheno[2,3-d]pyrimidin-3-yl]methyl}benzoate

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

ZINC00957792 [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: 640.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 341.3±34.3 °C
Index of Refraction: 1.676
Molar Refractivity: 121.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 1807.31
ACD/KOC (pH 5.5): 7464.17
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1807.31
ACD/KOC (pH 7.4): 7464.17
Polar Surface Area: 133 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 56.9±7.0 dyne/cm
Molar Volume: 323.2±7.0 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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.93E-014  (Modified Grain method)
    Subcooled liquid VP: 3.77E-011 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):  0.282
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40876 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.94E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.873E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -12.695  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6128
   Biowin2 (Non-Linear Model)     :   0.7085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1223  (months      )
   Biowin4 (Primary Survey Model) :   3.5253  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3635
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9038
 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):  5.03E-009 Pa (3.77E-011 mm Hg)
  Log Koa (Koawin est  ): 16.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  597 
       Octanol/air (Koa) model:  9.89E+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 = 130.0678 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.987 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 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    :  3.952E+005
      Log Koc:  5.597 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.979E-002  L/mol-sec
  Kb Half-Life at pH 8:     269.328  days   
  Kb Half-Life at pH 7:       7.374  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.308 (BCF = 203.2)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  4.94E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.513E+011  hours   (1.047E+010 days)
    Half-Life from Model Lake : 2.741E+012  hours   (1.142E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       0.000976        1.7          1000       
   Water     8.71            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.09            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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