ChemSpider 2D Image | MFCD02654314 | C22H22N2O5S

MFCD02654314

  • Molecular FormulaC22H22N2O5S
  • Average mass426.486 Da
  • Monoisotopic mass426.124939 Da
  • ChemSpider ID851459

More details:

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

1,3-Benzenedicarboxylic acid, 5-[(6,7-dihydro-2-methyl-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-yl)oxy]-, diethyl ester [ACD/Index Name]
5-[(2-Méthyl-6,7-dihydro-5H-cyclopenta[4,5]thiéno[2,3-d]pyrimidin-4-yl)oxy]isophtalate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 5-[(2-methyl-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-yl)oxy]isophthalate [ACD/IUPAC Name]
Diethyl-5-[(2-methyl-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-yl)oxy]isophthalat [German] [ACD/IUPAC Name]
MFCD02654314
diethyl 5-((2-methyl-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-yl)oxy)isophthalate
diethyl 5-[(2-methyl-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-yl)oxy]benzene-1,3-dicarboxylate
ethyl 3-(ethoxycarbonyl)-5-(2-methyl(5,6,7-trihydrocyclopenta[2,1-d]pyrimidino[4,5-b]thiophen-4-yloxy))benzoate

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

AF-399/40634466 [DBID]
EU-0080318 [DBID]
ZINC00628219 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.627
Molar Refractivity: 114.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.37
ACD/LogD (pH 5.5): 4.96
ACD/BCF (pH 5.5): 3460.45
ACD/KOC (pH 5.5): 11879.45
ACD/LogD (pH 7.4): 4.96
ACD/BCF (pH 7.4): 3463.48
ACD/KOC (pH 7.4): 11889.85
Polar Surface Area: 116 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 324.2±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) =  5.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-011  (Modified Grain method)
    Subcooled liquid VP: 5.62E-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):  0.03037
       log Kow used: 5.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2494 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.410E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.67  (KowWin est)
  Log Kaw used:  -10.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1888
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2544  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5619  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4001
   Biowin6 (MITI Non-Linear Model):   0.1172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2290
 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):  7.49E-007 Pa (5.62E-009 mm Hg)
  Log Koa (Koawin est  ): 15.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4 
       Octanol/air (Koa) model:  1.58E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.0855 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.272E+004
      Log Koc:  4.105 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.833E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.082  days   
  Kb Half-Life at pH 7:      90.818  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.663 (BCF = 4600)
       log Kow used: 5.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.793E+008  hours   (2.83E+007 days)
    Half-Life from Model Lake :  7.41E+009  hours   (3.088E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.33  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       0.0018          1.25         1000       
   Water     4.68            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  40.8            8.1e+003     0          
     Persistence Time: 2.89e+003 hr

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