ChemSpider 2D Image | 2-[2,4-Dioxo-3-{[4-(1-pyrrolidinylcarbonyl)cyclohexyl]methyl}-3,4-dihydrothieno[3,2-d]pyrimidin-1(2H)-yl]-N,N-diethylacetamide | C24H34N4O4S

2-[2,4-Dioxo-3-{[4-(1-pyrrolidinylcarbonyl)cyclohexyl]methyl}-3,4-dihydrothieno[3,2-d]pyrimidin-1(2H)-yl]-N,N-diethylacetamide

  • Molecular FormulaC24H34N4O4S
  • Average mass474.616 Da
  • Monoisotopic mass474.230072 Da
  • ChemSpider ID18474892

More details:

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

2-[2,4-Dioxo-3-{[4-(1-pyrrolidinylcarbonyl)cyclohexyl]methyl}-3,4-dihydrothieno[3,2-d]pyrimidin-1(2H)-yl]-N,N-diethylacetamid [German] [ACD/IUPAC Name]
2-[2,4-Dioxo-3-{[4-(1-pyrrolidinylcarbonyl)cyclohexyl]methyl}-3,4-dihydrothieno[3,2-d]pyrimidin-1(2H)-yl]-N,N-diethylacetamide [ACD/IUPAC Name]
2-[2,4-Dioxo-3-{[4-(1-pyrrolidinylcarbonyl)cyclohexyl]méthyl}-3,4-dihydrothiéno[3,2-d]pyrimidin-1(2H)-yl]-N,N-diéthylacétamide [French] [ACD/IUPAC Name]
Thieno[3,2-d]pyrimidine-1(2H)-acetamide, N,N-diethyl-3,4-dihydro-2,4-dioxo-3-[[4-(1-pyrrolidinylcarbonyl)cyclohexyl]methyl]- [ACD/Index Name]
2-(2,4-dioxo-3-((4-(pyrrolidine-1-carbonyl)cyclohexyl)methyl)-3,4-dihydrothieno[3,2-d]pyrimidin-1(2H)-yl)-N,N-diethylacetamide
2-(2,4-dioxo-3-{[4-(pyrrolidine-1-carbonyl)cyclohexyl]methyl}-1H,2H,3H,4H-thieno[3,2-d]pyrimidin-1-yl)-N,N-diethylacetamide
2-[2,4-dioxo-3-{[4-(pyrrolidin-1-ylcarbonyl)cyclohexyl]methyl}-3,4-dihydrothieno[3,2-d]pyrimidin-1(2H)-yl]-N,N-diethylacetamide
942035-28-1 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 668.1±58.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.2±3.0 kJ/mol
Flash Point: 357.9±32.3 °C
Index of Refraction: 1.586
Molar Refractivity: 126.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 101.01
ACD/KOC (pH 5.5): 946.96
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 101.01
ACD/KOC (pH 7.4): 946.97
Polar Surface Area: 109 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 376.0±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  693.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-016  (Modified Grain method)
    Subcooled liquid VP: 2.51E-013 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):  1.752
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.914 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.986E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -17.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9419
   Biowin2 (Non-Linear Model)     :   0.8391
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0419  (months      )
   Biowin4 (Primary Survey Model) :   3.5738  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0490
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4269
 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):  3.35E-011 Pa (2.51E-013 mm Hg)
  Log Koa (Koawin est  ): 20.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96E+004 
       Octanol/air (Koa) model:  2.31E+008 
   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 = 127.3329 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.008 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  6786
      Log Koc:  3.832 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.801 (BCF = 63.19)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.761E+016  hours   (1.15E+015 days)
    Half-Life from Model Lake : 3.012E+017  hours   (1.255E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       1.86e-006       2.02         1000       
   Water     9.77            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.449           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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