ChemSpider 2D Image | YR0513000 | C5H6N2O3

YR0513000

  • Molecular FormulaC5H6N2O3
  • Average mass142.113 Da
  • Monoisotopic mass142.037842 Da
  • ChemSpider ID70544

More details:






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

2,4(1H,3H)-Pyrimidinedione, 5-(hydroxymethyl)- [ACD/Index Name]
2,4-Pyrimidinediol, 5-(hydroxymethyl)- [ACD/Index Name]
224-636-5 [EINECS]
4433-40-3 [RN]
5-(hydroxymethyl)-1,3-dihydropyrimidine-2,4-dione
5-(Hydroxymethyl)-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
5-(Hydroxymethyl)-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
5-(Hydroxyméthyl)-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
5-(Hydroxymethyl)-2,4-pyrimidindiol [German] [ACD/IUPAC Name]
5-(Hydroxyméthyl)-2,4-pyrimidinediol [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

590TQ3GL34 [DBID]
MFCD00056024 [DBID]
AI3-62720 [DBID]
C03088 [DBID]
CCRIS 4693 [DBID]
CHEBI:16964 [DBID]
NSC 20901 [DBID]
NSC20901 [DBID]
UNII:590TQ3GL34 [DBID]
UNII-590TQ3GL34 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.528
Molar Refractivity: 31.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.50
ACD/LogD (pH 5.5): -1.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.90
ACD/LogD (pH 7.4): -1.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.04
Polar Surface Area: 78 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 101.4±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) =  -1.78
    Log Kow (Exper. database match) =  -1.94
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-009  (Modified Grain method)
    Subcooled liquid VP: 4.38E-008 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):  1.823e+005
       log Kow used: -1.94 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7262e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.221E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.94  (exp database)
  Log Kaw used:  -12.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.752
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8386
   Biowin2 (Non-Linear Model)     :   0.8917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0451  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7721  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5061
   Biowin6 (MITI Non-Linear Model):   0.4713
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9213
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.84E-006 Pa (4.38E-008 mm Hg)
  Log Koa (Koawin est  ): 10.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.514 
       Octanol/air (Koa) model:  0.0139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  0.526 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.6580 E-12 cm3/molecule-sec
      Half-Life =     0.452 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.425 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -1.94 (expkow database)

 Volatilization from Water:
    Henry LC:  4.97E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.404E+011  hours   (5.852E+009 days)
    Half-Life from Model Lake : 1.532E+012  hours   (6.384E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.97e-006       7.49         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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