ChemSpider 2D Image | 3-Allyl-4-oxo-2-{[2-oxo-2-(1-pyrrolidinyl)ethyl]sulfanyl}-N-(tetrahydro-2-furanylmethyl)-3,4-dihydro-7-quinazolinecarboxamide | C23H28N4O4S

3-Allyl-4-oxo-2-{[2-oxo-2-(1-pyrrolidinyl)ethyl]sulfanyl}-N-(tetrahydro-2-furanylmethyl)-3,4-dihydro-7-quinazolinecarboxamide

  • Molecular FormulaC23H28N4O4S
  • Average mass456.558 Da
  • Monoisotopic mass456.183136 Da
  • ChemSpider ID2488619

More details:

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

3-Allyl-4-oxo-2-{[2-oxo-2-(1-pyrrolidinyl)ethyl]sulfanyl}-N-(tetrahydro-2-furanylmethyl)-3,4-dihydro-7-chinazolincarboxamid [German] [ACD/IUPAC Name]
3-Allyl-4-oxo-2-{[2-oxo-2-(1-pyrrolidinyl)ethyl]sulfanyl}-N-(tetrahydro-2-furanylmethyl)-3,4-dihydro-7-quinazolinecarboxamide [ACD/IUPAC Name]
3-Allyl-4-oxo-2-{[2-oxo-2-(1-pyrrolidinyl)éthyl]sulfanyl}-N-(tétrahydro-2-furanylméthyl)-3,4-dihydro-7-quinazolinecarboxamide [French] [ACD/IUPAC Name]
7-Quinazolinecarboxamide, 3,4-dihydro-4-oxo-2-[[2-oxo-2-(1-pyrrolidinyl)ethyl]thio]-3-(2-propen-1-yl)-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
3-allyl-4-oxo-2-((2-oxo-2-(pyrrolidin-1-yl)ethyl)thio)-N-((tetrahydrofuran-2-yl)methyl)-3,4-dihydroquinazoline-7-carboxamide
3-allyl-4-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)thio]-N-(tetrahydrofuran-2-ylmethyl)-3,4-dihydroquinazoline-7-carboxamide
451467-31-5 [RN]
4-oxo-2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}-N-[(oxolan-2-yl)methyl]-3-(prop-2-en-1-yl)-3,4-dihydroquinazoline-7-carboxamide

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

ChemDiv3_012951 [DBID]
MLS000095549 [DBID]
SMR000031100 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.671
    Molar Refractivity: 123.9±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.07
    ACD/LogD (pH 5.5): 1.59
    ACD/BCF (pH 5.5): 9.44
    ACD/KOC (pH 5.5): 173.62
    ACD/LogD (pH 7.4): 1.59
    ACD/BCF (pH 7.4): 9.44
    ACD/KOC (pH 7.4): 173.62
    Polar Surface Area: 117 Å2
    Polarizability: 49.1±0.5 10-24cm3
    Surface Tension: 56.6±7.0 dyne/cm
    Molar Volume: 331.5±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-016  (Modified Grain method)
    Subcooled liquid VP: 2.93E-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):  25.77
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5409.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.548E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -21.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8133
   Biowin2 (Non-Linear Model)     :   0.7631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0189  (months      )
   Biowin4 (Primary Survey Model) :   3.7956  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0772
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3543
 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):  3.91E-011 Pa (2.93E-013 mm Hg)
  Log Koa (Koawin est  ): 23.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.68E+004 
       Octanol/air (Koa) model:  4.42E+010 
   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 = 105.5841 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.216 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 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    :  6337
      Log Koc:  3.802 

 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 = 0.851 (BCF = 7.101)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     9E+019  hours   (3.75E+018 days)
    Half-Life from Model Lake : 9.818E+020  hours   (4.091E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       6.9e-010        2.2          1000       
   Water     22.9            1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  0.0917          1.3e+004     0          
     Persistence Time: 1.9e+003 hr

    Click to predict properties on the Chemicalize site


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