ChemSpider 2D Image | N,N-Diethyl-2-[3-{[4-(4-morpholinylcarbonyl)cyclohexyl]methyl}-2,4-dioxo-3,4-dihydrothieno[3,2-d]pyrimidin-1(2H)-yl]acetamide | C24H34N4O5S

N,N-Diethyl-2-[3-{[4-(4-morpholinylcarbonyl)cyclohexyl]methyl}-2,4-dioxo-3,4-dihydrothieno[3,2-d]pyrimidin-1(2H)-yl]acetamide

  • Molecular FormulaC24H34N4O5S
  • Average mass490.616 Da
  • Monoisotopic mass490.224976 Da
  • ChemSpider ID21095485

More details:

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

N,N-Diethyl-2-[3-{[4-(4-morpholinylcarbonyl)cyclohexyl]methyl}-2,4-dioxo-3,4-dihydrothieno[3,2-d]pyrimidin-1(2H)-yl]acetamid [German] [ACD/IUPAC Name]
N,N-Diethyl-2-[3-{[4-(4-morpholinylcarbonyl)cyclohexyl]methyl}-2,4-dioxo-3,4-dihydrothieno[3,2-d]pyrimidin-1(2H)-yl]acetamide [ACD/IUPAC Name]
N,N-Diéthyl-2-[3-{[4-(4-morpholinylcarbonyl)cyclohexyl]méthyl}-2,4-dioxo-3,4-dihydrothiéno[3,2-d]pyrimidin-1(2H)-yl]acétamide [French] [ACD/IUPAC Name]
Thieno[3,2-d]pyrimidine-1(2H)-acetamide, N,N-diethyl-3,4-dihydro-3-[[4-(4-morpholinylcarbonyl)cyclohexyl]methyl]-2,4-dioxo- [ACD/Index Name]
941893-66-9 [RN]
N,N-diethyl-2-(3-((4-(morpholine-4-carbonyl)cyclohexyl)methyl)-2,4-dioxo-3,4-dihydrothieno[3,2-d]pyrimidin-1(2H)-yl)acetamide
N,N-diethyl-2-(3-{[4-(morpholine-4-carbonyl)cyclohexyl]methyl}-2,4-dioxo-1H,2H,3H,4H-thieno[3,2-d]pyrimidin-1-yl)acetamide
N,N-diethyl-2-[3-{[4-(morpholin-4-ylcarbonyl)cyclohexyl]methyl}-2,4-dioxo-3,4-dihydrothieno[3,2-d]pyrimidin-1(2H)-yl]acetamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 690.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.2±3.0 kJ/mol
Flash Point: 371.3±34.3 °C
Index of Refraction: 1.578
Molar Refractivity: 127.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.48
ACD/KOC (pH 5.5): 526.45
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.48
ACD/KOC (pH 7.4): 526.45
Polar Surface Area: 119 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 384.8±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  709.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.95E-017  (Modified Grain method)
    Subcooled liquid VP: 9.45E-014 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):  16.39
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  465.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.344E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -19.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5869
   Biowin2 (Non-Linear Model)     :   0.1187
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9979  (months      )
   Biowin4 (Primary Survey Model) :   3.5410  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0951
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6842
 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):  1.26E-011 Pa (9.45E-014 mm Hg)
  Log Koa (Koawin est  ): 21.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E+005 
       Octanol/air (Koa) model:  1.44E+009 
   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 = 160.3166 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.801 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    :  681
      Log Koc:  2.833 

 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 = 0.833 (BCF = 6.809)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.179E+018  hours   (1.324E+017 days)
    Half-Life from Model Lake : 3.467E+019  hours   (1.445E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       6.73e-008       1.6          1000       
   Water     23.4            1.44e+003    1000       
   Soil      76.5            2.88e+003    1000       
   Sediment  0.0912          1.3e+004     0          
     Persistence Time: 1.89e+003 hr

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