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ChemSpider 2D Image | pentoxyl | C6H8N2O3

pentoxyl

  • Molecular FormulaC6H8N2O3
  • Average mass156.139 Da
  • Monoisotopic mass156.053497 Da
  • ChemSpider ID8635

More details:



Featured data source



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

147-61-5 [RN]
2,4(1H,3H)-Pyrimidinedione, 5-(hydroxymethyl)-6-methyl- [ACD/Index Name]
205-694-0 [EINECS]
5-(Hydroxymethyl)-6-methyl-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
5-(Hydroxymethyl)-6-methyl-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
5-(Hydroxyméthyl)-6-méthyl-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
5-(Hydroxymethyl)-6-methylpyrimidine-2,4(1H,3H)-dione
5-Hydroxymethyl-6-methyl-2,4(1H,3H)-pyrimidinedione
5-HYDROXYMETHYL-6-METHYL-PYRIMIDINE-2,4-DIOL
5-HYDROXYMETHYL-6-METHYLURACIL
More...

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

MFCD00023156 [DBID]
AIDS144497 [DBID]
AIDS-144497 [DBID]
CCRIS 4693 [DBID]
NSC 13202 [DBID]
NSC13202 [DBID]
NSC667247 [DBID]
ZINC00049143 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-43680]
    • Safety:

      20/21/22 Novochemy [NC-43680]
      20/21/36/37/39 Novochemy [NC-43680]
      GHS07; GHS09 Novochemy [NC-43680]
      H332; H403 Novochemy [NC-43680]
      IRRITANT Matrix Scientific 037136
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-43680]
      R52/1081 Novochemy [NC-43680]
      Warning Novochemy [NC-43680]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.514
Molar Refractivity: 35.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.09
ACD/LogD (pH 5.5): -0.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.89
ACD/LogD (pH 7.4): -0.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.67
Polar Surface Area: 78 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 119.4±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) =  -1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06E-010  (Modified Grain method)
    Subcooled liquid VP: 2.12E-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):  3.976e+004
       log Kow used: -1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4294e+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 :   7.79E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.615E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.24  (KowWin est)
  Log Kaw used:  -12.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8319
   Biowin2 (Non-Linear Model)     :   0.8709
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0141  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7519  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4586
   Biowin6 (MITI Non-Linear Model):   0.3708
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9153
 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):  2.83E-006 Pa (2.12E-008 mm Hg)
  Log Koa (Koawin est  ): 11.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06 
       Octanol/air (Koa) model:  0.0444 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.78 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.6450 E-12 cm3/molecule-sec
      Half-Life =     0.373 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.481 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): 0.981 (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: -1.24 (estimated)

 Volatilization from Water:
    Henry LC:  7.79E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.391E+010  hours   (3.913E+009 days)
    Half-Life from Model Lake : 1.025E+012  hours   (4.269E+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       9.59e-006       2.63         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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