ChemSpider 2D Image | 4,8-Dihydro-1H-pyrimido[4,5-c][1,2]oxazin-7(3H)-one | C6H7N3O2

4,8-Dihydro-1H-pyrimido[4,5-c][1,2]oxazin-7(3H)-one

  • Molecular FormulaC6H7N3O2
  • Average mass153.139 Da
  • Monoisotopic mass153.053833 Da
  • ChemSpider ID115727

More details:

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

1H-Pyrimido[4,5-c][1,2]oxazin-7(3H)-one, 4,8-dihydro- [ACD/Index Name]
4,8-Dihydro-1H-pyrimido[4,5-c][1,2]oxazin-7(3H)-on [German] [ACD/IUPAC Name]
4,8-Dihydro-1H-pyrimido[4,5-c][1,2]oxazin-7(3H)-one [ACD/IUPAC Name]
4,8-Dihydro-1H-pyrimido[4,5-c][1,2]oxazin-7(3H)-one [French] [ACD/IUPAC Name]
126128-35-6 [RN]
3H-Pyrimido(4,5-c)(1,2)oxazin-7(1H)-one, 4,6-dihydro-
6H,8H-3,4-Dihydropyrimido(4,5-c)(1,2)oxazin-7-one
6H,8H-3,4-DIHYDROPYRIMIDO[4,5-C](1,2)OXAZIN-7-ONE
Base P
MFCD24565827

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.746
Molar Refractivity: 36.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.31
ACD/LogD (pH 5.5): -0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.41
ACD/LogD (pH 7.4): -0.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.41
Polar Surface Area: 63 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 70.5±7.0 dyne/cm
Molar Volume: 89.9±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) =  -0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000299 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):  1.382e+004
       log Kow used: -0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.082E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.68  (KowWin est)
  Log Kaw used:  -6.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6746
   Biowin2 (Non-Linear Model)     :   0.6972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8607  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6268  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3084
   Biowin6 (MITI Non-Linear Model):   0.1748
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6355
 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):  0.0399 Pa (0.000299 mm Hg)
  Log Koa (Koawin est  ): 5.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.53E-005 
       Octanol/air (Koa) model:  8.89E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00271 
       Mackay model           :  0.00598 
       Octanol/air (Koa) model:  7.11E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.4076 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.206 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00435 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1019
      Log Koc:  3.008 

 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: -0.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.139E+004  hours   (2141 days)
    Half-Life from Model Lake : 5.607E+005  hours   (2.336E+004 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       0.105           1.1          1000       
   Water     44.8            360          1000       
   Soil      55              720          1000       
   Sediment  0.0822          3.24e+003    0          
     Persistence Time: 398 hr

Click to predict properties on the Chemicalize site


Advertisement