ChemSpider 2D Image | fenbutrazate | C23H29NO3

fenbutrazate

  • Molecular FormulaC23H29NO3
  • Average mass367.481 Da
  • Monoisotopic mass367.214752 Da
  • ChemSpider ID19210

More details:






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

2-(3-Methyl-2-phenyl-4-morpholinyl)ethyl 2-phenylbutanoate [ACD/IUPAC Name]
2-(3-Methyl-2-phenyl-4-morpholinyl)ethyl-2-phenylbutanoat [German] [ACD/IUPAC Name]
2-(3-Methyl-2-phenylmorpholin-4-yl)ethyl 2-phenylbutanoate
224-480-8 [EINECS]
229-330-5 [EINECS]
2-Phénylbutanoate de 2-(3-méthyl-2-phényl-4-morpholinyl)éthyle [French] [ACD/IUPAC Name]
2-Phenylbutyric Acid 2-(3-Methyl-2-phenylmorpholino)ethyl Ester
4378-36-3 [RN]
a-Ethylbenzeneacetic Acid 2-(3-Methyl-2-phenyl-4-morpholinyl)ethyl Ester
Benzeneacetic acid, α-ethyl-, 2-(3-methyl-2-phenyl-4-morpholinyl)ethyl ester [ACD/Index Name]
More...

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

R 381 [DBID]
BRN 0346691 [DBID]
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      2670 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 4378363; 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: 1.1±0.1 g/cm3
Boiling Point: 493.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 252.2±28.7 °C
Index of Refraction: 1.539
Molar Refractivity: 106.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 432.98
ACD/KOC (pH 5.5): 1884.39
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1457.64
ACD/KOC (pH 7.4): 6343.79
Polar Surface Area: 39 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 341.3±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-008  (Modified Grain method)
    BP  (exp database):  237.5 @ 0.05 mm Hg deg C
    Subcooled liquid VP: 5.65E-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):  9.493
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.895 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.219E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -9.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5050
   Biowin2 (Non-Linear Model)     :   0.5970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2330  (months      )
   Biowin4 (Primary Survey Model) :   3.1900  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1429
   Biowin6 (MITI Non-Linear Model):   0.0397
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1721
 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):  7.53E-005 Pa (5.65E-007 mm Hg)
  Log Koa (Koawin est  ): 13.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0398 
       Octanol/air (Koa) model:  11.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.59 
       Mackay model           :  0.761 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.1541 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.782 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.675 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.985E+004
      Log Koc:  4.698 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.193E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.842  years  
  Kb Half-Life at pH 7:      18.416  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.651 (BCF = 447.7)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.276E+007  hours   (3.865E+006 days)
    Half-Life from Model Lake : 1.012E+009  hours   (4.216E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.000154        1.56         1000       
   Water     7.99            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  5.55            1.3e+004     0          
     Persistence Time: 3.02e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form