ChemSpider 2D Image | N-[(4R)-7,7-Dimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydro-2-quinazolinyl]-1,3-benzoxazol-2(3H)-iminium | C23H23N4O2

N-[(4R)-7,7-Dimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydro-2-quinazolinyl]-1,3-benzoxazol-2(3H)-iminium

  • Molecular FormulaC23H23N4O2
  • Average mass387.454 Da
  • Monoisotopic mass387.181549 Da
  • ChemSpider ID5505550

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-Quinazolinaminium, N-2(3H)-benzoxazolylidene-1,4,5,6,7,8-hexahydro-7,7-dimethyl-5-oxo-4-phenyl-, (4R)- [ACD/Index Name]
N-[(4R)-7,7-Dimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydro-2-chinazolinyl]-1,3-benzoxazol-2(3H)-iminium [German] [ACD/IUPAC Name]
N-[(4R)-7,7-Dimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydro-2-quinazolinyl]-1,3-benzoxazol-2(3H)-iminium [ACD/IUPAC Name]
N-[(4R)-7,7-Diméthyl-5-oxo-4-phényl-1,4,5,6,7,8-hexahydro-2-quinazolinyl]-1,3-benzoxazol-2(3H)-iminium [French] [ACD/IUPAC Name]

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

ZINC04281935 [DBID]

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

Density:
Boiling Point: 555.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 289.8±32.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1335.22
ACD/KOC (pH 5.5): 6009.95
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1335.22
ACD/KOC (pH 7.4): 6009.95
Polar Surface Area: 77 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  763.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  335.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.56E-019  (Modified Grain method)
    Subcooled liquid VP: 3.21E-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):  1306
       log Kow used: 0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46898 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.732E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2803
   Biowin2 (Non-Linear Model)     :   0.0083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9954  (months      )
   Biowin4 (Primary Survey Model) :   3.0096  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3177
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6123
 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):  4.28E-013 Pa (3.21E-015 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.01E+006 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.2104 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.763 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  1.042E+005
      Log Koc:  5.018 

 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: 0.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-022 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.088E+018  hours   (1.287E+017 days)
    Half-Life from Model Lake : 3.369E+019  hours   (1.404E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.35e-006       1.08         1000       
   Water     47.2            1.44e+003    1000       
   Soil      52.7            2.88e+003    1000       
   Sediment  0.0948          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

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