ChemSpider 2D Image | 7-Phenyl-1-propyl-2H-pyrimido[4,5-d][1,3]oxazine-2,4(1H)-dione | C15H13N3O3

7-Phenyl-1-propyl-2H-pyrimido[4,5-d][1,3]oxazine-2,4(1H)-dione

  • Molecular FormulaC15H13N3O3
  • Average mass283.282 Da
  • Monoisotopic mass283.095703 Da
  • ChemSpider ID15180154

More details:






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

2H-Pyrimido[4,5-d][1,3]oxazine-2,4(1H)-dione, 7-phenyl-1-propyl- [ACD/Index Name]
7-Phenyl-1-propyl-2H-pyrimido[4,5-d][1,3]oxazin-2,4(1H)-dion [German] [ACD/IUPAC Name]
7-Phenyl-1-propyl-2H-pyrimido[4,5-d][1,3]oxazine-2,4(1H)-dione [ACD/IUPAC Name]
7-Phényl-1-propyl-2H-pyrimido[4,5-d][1,3]oxazine-2,4(1H)-dione [French] [ACD/IUPAC Name]
[76360-59-3]
76360-59-3 [RN]
7-Phenyl-1-propyl-1H-pyrimido[4,5-d] [1,3]oxazine-2,4-dione
7-Phenyl-1-propyl-1H-pyrimido[4,5-d][1,3]oxazine-2,4-dione
7-phenyl-1-propylpyrimido[4,5-d][1,3]oxazine-2,4-dione
MFCD17011952 [MDL number]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 386.1±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 187.3±29.6 °C
Index of Refraction: 1.597
Molar Refractivity: 74.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.54
ACD/KOC (pH 5.5): 281.44
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.54
ACD/KOC (pH 7.4): 281.45
Polar Surface Area: 72 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 217.2±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-008  (Modified Grain method)
    Subcooled liquid VP: 1.55E-006 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):  5.496
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  111.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.00E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.726E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -9.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7408
   Biowin2 (Non-Linear Model)     :   0.6868
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5951  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4439  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0179
   Biowin6 (MITI Non-Linear Model):   0.0171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4541
 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):  0.000207 Pa (1.55E-006 mm Hg)
  Log Koa (Koawin est  ): 13.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0145 
       Octanol/air (Koa) model:  10.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.344 
       Mackay model           :  0.537 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3558 E-12 cm3/molecule-sec
      Half-Life =     0.801 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.441 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  90.63
      Log Koc:  1.957 

 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 = 2.407 (BCF = 255.2)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  6E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.642E+008  hours   (6.843E+006 days)
    Half-Life from Model Lake : 1.792E+009  hours   (7.465E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       7.32e-005       19.2         1000       
   Water     10.9            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.76            8.1e+003     0          
     Persistence Time: 1.89e+003 hr




                    

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