ChemSpider 2D Image | 2-[[3-butyl-6-(4-morpholinyl)-4-oxo-2-quinazolinyl]thio]-N-(3-methoxyphenyl)acetamide | C25H30N4O4S

2-[[3-butyl-6-(4-morpholinyl)-4-oxo-2-quinazolinyl]thio]-N-(3-methoxyphenyl)acetamide

  • Molecular FormulaC25H30N4O4S
  • Average mass482.595 Da
  • Monoisotopic mass482.198761 Da
  • ChemSpider ID2494212

More details:

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

2-[[3-butyl-6-(4-morpholinyl)-4-oxo-2-quinazolinyl]thio]-N-(3-methoxyphenyl)acetamide
2-{[3-Butyl-6-(4-morpholinyl)-4-oxo-3,4-dihydro-2-chinazolinyl]sulfanyl}-N-(3-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-{[3-Butyl-6-(4-morpholinyl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}-N-(3-methoxyphenyl)acetamide [ACD/IUPAC Name]
2-{[3-Butyl-6-(4-morpholinyl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}-N-(3-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[3-butyl-3,4-dihydro-6-(4-morpholinyl)-4-oxo-2-quinazolinyl]thio]-N-(3-methoxyphenyl)- [ACD/Index Name]
2-((3-butyl-6-morpholino-4-oxo-3,4-dihydroquinazolin-2-yl)thio)-N-(3-methoxyphenyl)acetamide
2-[(3-butyl-4-keto-6-morpholino-quinazolin-2-yl)thio]-N-(3-methoxyphenyl)acetamide
2-[(3-butyl-6-morpholin-4-yl-4-oxo-3,4-dihydroquinazolin-2-yl)thio]-N-(3-methoxyphenyl)acetamide

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

MLS000095437 [DBID]
SMR000030991 [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: 1.637
Molar Refractivity: 133.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 186.19
ACD/KOC (pH 5.5): 1453.74
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 192.19
ACD/KOC (pH 7.4): 1500.55
Polar Surface Area: 109 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 50.7±7.0 dyne/cm
Molar Volume: 371.9±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  697.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-016  (Modified Grain method)
    Subcooled liquid VP: 1.96E-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):  0.9566
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.77704 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.692E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -18.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6258
   Biowin2 (Non-Linear Model)     :   0.4945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0010  (months      )
   Biowin4 (Primary Survey Model) :   3.6108  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0236
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9747
 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):  2.61E-011 Pa (1.96E-013 mm Hg)
  Log Koa (Koawin est  ): 21.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E+005 
       Octanol/air (Koa) model:  1.11E+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 = 305.2518 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.229 Min
   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    :  1.774E+004
      Log Koc:  4.249 

 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 = 1.992 (BCF = 98.14)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.522E+016  hours   (3.134E+015 days)
    Half-Life from Model Lake : 8.205E+017  hours   (3.419E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       8.69e-007       0.841        1000       
   Water     9.2             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.792           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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