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ChemSpider 2D Image | 3-Oxauracil | C4H3NO3

3-Oxauracil

  • Molecular FormulaC4H3NO3
  • Average mass113.072 Da
  • Monoisotopic mass113.011292 Da
  • ChemSpider ID66022

More details:

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

2H-1,3-Oxazin-2,6(3H)-dion [German] [ACD/IUPAC Name]
2H-1,3-Oxazine-2,6(3H)-dione [ACD/Index Name] [ACD/IUPAC Name]
2H-1,3-Oxazine-2,6(3H)-dione [French] [ACD/Index Name] [ACD/IUPAC Name]
3,6-dihydro-2H-1,3-oxazine-2,6-dione
34314-63-1 [RN]
3-Oxauracil
14LW71VVM6
2,3-Dihydro-1,3-6H-oxazine-2,6-dione
2-27-00-00295 [Beilstein]
2-Cyano-3-(4-methoxyphenyl)propionic acid
More...

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

AIDS081865 [DBID]
AIDS-081865 [DBID]
BRN 0112222 [DBID]
NSC 163038 [DBID]
NSC163038 [DBID]
ZINC01635487 [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: 1.495
Molar Refractivity: 23.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.58
ACD/LogD (pH 5.5): -0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.56
ACD/LogD (pH 7.4): -1.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.25
Polar Surface Area: 55 Å2
Polarizability: 9.2±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 79.8±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) =  -0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.197  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.272e+005
       log Kow used: -0.57 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.47E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.957E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.57  (KowWin est)
  Log Kaw used:  -6.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6937
   Biowin2 (Non-Linear Model)     :   0.8027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9493  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6846  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3881
   Biowin6 (MITI Non-Linear Model):   0.3359
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6890
 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):  24.1 Pa (0.181 mm Hg)
  Log Koa (Koawin est  ): 6.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-007 
       Octanol/air (Koa) model:  2.5E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.49E-006 
       Mackay model           :  9.94E-006 
       Octanol/air (Koa) model:  2E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.4680 E-12 cm3/molecule-sec
      Half-Life =     1.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.556 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 7.22E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.943
      Log Koc:  0.288 

 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: -0.57 (estimated)

 Volatilization from Water:
    Henry LC:  6.47E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.623E+004  hours   (4009 days)
    Half-Life from Model Lake :  1.05E+006  hours   (4.374E+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       0.144           23.1         1000       
   Water     39.4            360          1000       
   Soil      60.4            720          1000       
   Sediment  0.0722          3.24e+003    0          
     Persistence Time: 559 hr

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