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Search term: MF = 'C_{23}H_{31}N_{5}O_{4}S'
ChemSpider 2D Image | N-[3-(4-Morpholinyl)propyl]-4-oxo-3-[3-(2-oxo-1-pyrrolidinyl)propyl]-2-thioxo-1,2,3,4-tetrahydro-7-quinazolinecarboxamide | C23H31N5O4S

N-[3-(4-Morpholinyl)propyl]-4-oxo-3-[3-(2-oxo-1-pyrrolidinyl)propyl]-2-thioxo-1,2,3,4-tetrahydro-7-quinazolinecarboxamide

  • Molecular FormulaC23H31N5O4S
  • Average mass473.588 Da
  • Monoisotopic mass473.209686 Da
  • ChemSpider ID4274501

More details:

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

7-Quinazolinecarboxamide, 1,2,3,4-tetrahydro-N-[3-(4-morpholinyl)propyl]-4-oxo-3-[3-(2-oxo-1-pyrrolidinyl)propyl]-2-thioxo- [ACD/Index Name]
N-[3-(4-Morpholinyl)propyl]-4-oxo-3-[3-(2-oxo-1-pyrrolidinyl)propyl]-2-thioxo-1,2,3,4-tetrahydro-7-chinazolincarboxamid [German] [ACD/IUPAC Name]
N-[3-(4-Morpholinyl)propyl]-4-oxo-3-[3-(2-oxo-1-pyrrolidinyl)propyl]-2-thioxo-1,2,3,4-tetrahydro-7-quinazolinecarboxamide [ACD/IUPAC Name]
N-[3-(4-Morpholinyl)propyl]-4-oxo-3-[3-(2-oxo-1-pyrrolidinyl)propyl]-2-thioxo-1,2,3,4-tétrahydro-7-quinazolinecarboxamide [French] [ACD/IUPAC Name]
N-(3-morpholin-4-ylpropyl)-4-oxo-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-thioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide

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

ChemDiv3_012570 [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: 1.658
Molar Refractivity: 127.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: -0.18
ACD/LogD (pH 5.5): -1.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.07
Polar Surface Area: 126 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 72.6±5.0 dyne/cm
Molar Volume: 346.3±5.0 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) =  0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  777.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  342.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-019  (Modified Grain method)
    Subcooled liquid VP: 1.36E-015 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):  29.5
       log Kow used: 0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  184.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.076E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.29  (KowWin est)
  Log Kaw used:  -21.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8101
   Biowin2 (Non-Linear Model)     :   0.8016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6723  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6884  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1856
   Biowin6 (MITI Non-Linear Model):   0.0188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7380
 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):  1.81E-013 Pa (1.36E-015 mm Hg)
  Log Koa (Koawin est  ): 22.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E+007 
       Octanol/air (Koa) model:  3.25E+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 = 226.7838 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.566 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    :  83.55
      Log Koc:  1.922 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.6E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.539E+020  hours   (1.475E+019 days)
    Half-Life from Model Lake : 3.861E+021  hours   (1.609E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.23e-008       1.13         1000       
   Water     52.5            4.32e+003    1000       
   Soil      47.4            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.55e+003 hr

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