ChemSpider 2D Image | Nirvanol | C11H12N2O2

Nirvanol

  • Molecular FormulaC11H12N2O2
  • Average mass204.225 Da
  • Monoisotopic mass204.089874 Da
  • ChemSpider ID82605

More details:






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

(±)-5-ETHYL-5-PHENYLHYDANTOIN
(±)-Nirvanol
2,4-Imidazolidinedione, 5-ethyl-5-phenyl- [ACD/Index Name]
211-150-3 [EINECS]
23SM1FA1AK
5-Ethyl-5-phenyl-2,4-imidazolidindion [German] [ACD/IUPAC Name]
5-Ethyl-5-phenyl-2,4-imidazolidinedione [ACD/IUPAC Name]
5-Éthyl-5-phényl-2,4-imidazolidinedione [French] [ACD/IUPAC Name]
5-ETHYL-5-PHENYLHYDANTOIN, (-)-
5-ETHYL-5-PHENYLHYDANTOIN, (+)-
More...

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

. [DBID]
97HJB0TU3H [DBID]
AIDS108352 [DBID]
AIDS-108352 [DBID]
BAS 00331035 [DBID]
BRN 0085311 [DBID]
BRN 0085312 [DBID]
C14916 [DBID]
e2 [DBID]
NSC 150466 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1887 (estimated with error: 89) NIST Spectra mainlib_247645, replib_246175
    • Retention Index (Normal Alkane):

      1790 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 2.5 K/min; Start T: 120 C; End T: 200 C; CAS no: 631072; Active phase: SE-30; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      1825 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 2.5 K/min; Start T: 120 C; End T: 200 C; CAS no: 631072; Active phase: OV-1; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      1795 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 631072; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1810 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 631072; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.539
Molar Refractivity: 54.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 6.40
ACD/KOC (pH 5.5): 131.38
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 6.20
ACD/KOC (pH 7.4): 127.33
Polar Surface Area: 58 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 174.0±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) =  1.44
    Log Kow (Exper. database match) =  1.53
       Exper. Ref:  Pomona (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.81E-009  (Modified Grain method)
    Subcooled liquid VP: 4.68E-007 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):  2054
       log Kow used: 1.53 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1380 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.096 mg/L
    Wat Sol (Exper. database match) =  1380.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.153E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (exp database)
  Log Kaw used:  -8.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5945
   Biowin2 (Non-Linear Model)     :   0.5460
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5577  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4045  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2631
   Biowin6 (MITI Non-Linear Model):   0.1277
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1893
 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):  6.24E-005 Pa (4.68E-007 mm Hg)
  Log Koa (Koawin est  ): 9.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0481 
       Octanol/air (Koa) model:  0.000912 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.635 
       Mackay model           :  0.794 
       Octanol/air (Koa) model:  0.068 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1056 E-12 cm3/molecule-sec
      Half-Life =     1.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.701 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.714 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  386.9
      Log Koc:  2.588 

 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 = 0.478 (BCF = 3.007)
       log Kow used: 1.53 (expkow database)

 Volatilization from Water:
    Henry LC:  2.23E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.752E+006  hours   (1.563E+005 days)
    Half-Life from Model Lake : 4.093E+007  hours   (1.705E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.00851         25.4         1000       
   Water     32.4            900          1000       
   Soil      67.5            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.2e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form