ChemSpider 2D Image | Fixapret NF | C5H10N2O3

Fixapret NF

  • Molecular FormulaC5H10N2O3
  • Average mass146.145 Da
  • Monoisotopic mass146.069138 Da
  • ChemSpider ID66222

More details:

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

223-496-2 [EINECS]
2-Imidazolidinone, 4,5-dihydroxy-1,3-dimethyl- [ACD/Index Name]
3923-79-3 [RN]
4,5-Dihydroxy-1,3-dimethyl-2-imidazolidinon [German] [ACD/IUPAC Name]
4,5-Dihydroxy-1,3-dimethyl-2-imidazolidinone [ACD/IUPAC Name]
4,5-Dihydroxy-1,3-diméthyl-2-imidazolidinone [French] [ACD/IUPAC Name]
4,5-dihydroxy-1,3-dimethylimidazolidin-2-one
4,5-Dihydroxy-1,3-dimethyl-imidazolidin-2-one
4,5-DIHYDROXY-1,3-DIMETHYLIMIDAZOLIDIN-2-ONE, CIS-
4,5-DIHYDROXY-1,3-DIMETHYLIMIDAZOLIDIN-2-ONE, TRANS-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

U22M33D6MV [DBID]
UNII:U22M33D6MV [DBID]
8954S1J114 [DBID]
AIDS016806 [DBID]
AIDS-016806 [DBID]
NSC 57547 [DBID]
NSC57547 [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: 300.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 62.7±6.0 kJ/mol
Flash Point: 135.7±27.9 °C
Index of Refraction: 1.580
Molar Refractivity: 33.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.95
ACD/LogD (pH 5.5): -0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.18
ACD/LogD (pH 7.4): -0.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.18
Polar Surface Area: 64 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 65.7±3.0 dyne/cm
Molar Volume: 101.3±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) =  -2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-005  (Modified Grain method)
    Subcooled liquid VP: 5.01E-005 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):  1e+006
       log Kow used: -2.98 (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 :   1.99E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.538E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.98  (KowWin est)
  Log Kaw used:  -10.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.110
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9954
   Biowin2 (Non-Linear Model)     :   0.9597
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1961  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8958  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6253
   Biowin6 (MITI Non-Linear Model):   0.5237
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0214
 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):  0.00668 Pa (5.01E-005 mm Hg)
  Log Koa (Koawin est  ): 7.110
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000449 
       Octanol/air (Koa) model:  3.16E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.016 
       Mackay model           :  0.0347 
       Octanol/air (Koa) model:  0.000253 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.2249 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.718 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0253 (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: -2.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.557E+008  hours   (1.482E+007 days)
    Half-Life from Model Lake :  3.88E+009  hours   (1.617E+008 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       4.77e-005       5.44         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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