ChemSpider 2D Image | Crotarbital | C10H14N2O3

Crotarbital

  • Molecular FormulaC10H14N2O3
  • Average mass210.230 Da
  • Monoisotopic mass210.100449 Da
  • ChemSpider ID4516954
  • Double-bond stereo - Double-bond stereo


More details:






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

1952-67-6 [RN]
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[(2E)-2-buten-1-yl]-5-ethyl- [ACD/Index Name]
217-777-9 [EINECS]
5-(2-butenyl)-5-ethyl-1H,3H,5H-pyrimidine-2,4,6-trione
5-(2-Butenyl)-5-ethylbarbituric acid
5-[(2E)-2-Buten-1-yl]-5-ethyl-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-[(2E)-2-Butén-1-yl]-5-éthyl-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
5-[(2E)-2-Buten-1-yl]-5-ethyl-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
5-ethyl-5-crotylbarbituric acid
Barbituric acid, 5- (2-butenyl)-5-ethyl-
More...

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

SXW2HL5JU7 [DBID]
Go 1046 [DBID]
NSC 125735 [DBID]
NSC125735 [DBID]
NSC125736 [DBID]
UNII:SXW2HL5JU7 [DBID]
UNII-SXW2HL5JU7 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1758 (estimated with error: 89) NIST Spectra mainlib_281565
      1620 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 30 K/min; Start T: 100 C; End T: 310 C; End time: 5 min; Start time: 3 min; CAS no: 1952676; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Maurer, H.H., Identification and differentiation of barbiturates, other sedative-hypnotics and their metabolites in urine integrated in a general screening procedure using computerized gas chromatography-mass spectrometry, J. Chromatogr., 530, 1990, 307-326.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.479
Molar Refractivity: 53.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 3.79
ACD/KOC (pH 5.5): 90.27
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 2.80
ACD/KOC (pH 7.4): 66.70
Polar Surface Area: 75 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 188.2±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-011  (Modified Grain method)
    Subcooled liquid VP: 3.61E-009 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):  2611
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2850.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.59E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.479E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -10.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5720
   Biowin2 (Non-Linear Model)     :   0.5359
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8208  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6600  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2663
   Biowin6 (MITI Non-Linear Model):   0.1007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0701
 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):  4.81E-007 Pa (3.61E-009 mm Hg)
  Log Koa (Koawin est  ): 12.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.23 
       Octanol/air (Koa) model:  0.252 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.953 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.9885 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  73.5885 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.945 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.744 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  68.36
      Log Koc:  1.835 

 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 = 0.356 (BCF = 2.271)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  5.59E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.519E+009  hours   (6.328E+007 days)
    Half-Life from Model Lake : 1.657E+010  hours   (6.903E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.00432         1.37         1000       
   Water     31              360          1000       
   Soil      68.9            720          1000       
   Sediment  0.0693          3.24e+003    0          
     Persistence Time: 628 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form