ChemSpider 2D Image | Stovine | C14H21NO2

Stovine

  • Molecular FormulaC14H21NO2
  • Average mass235.322 Da
  • Monoisotopic mass235.157227 Da
  • ChemSpider ID10312

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1-(Dimethylamino)-2-methyl-2-butanyl benzoate [ACD/IUPAC Name]
1-(Dimethylamino)-2-methyl-2-butanyl-benzoat [German] [ACD/IUPAC Name]
1-(Dimethylamino)-2-methylbutan-2-yl benzoate
2-Butanol, 1-(dimethylamino)-2-methyl-, benzoate (ester) [ACD/Index Name]
644-26-8 [RN]
Benzoate de 1-(diméthylamino)-2-méthyl-2-butanyle [French] [ACD/IUPAC Name]
Stovine
1-((Dimethylamino)methyl)-1-methylpropyl benzoate
1-(dimethylamino)-2-methyl-2-butanol benzoate
1-[(dimethylamino)methyl]-1-methylpropyl benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2453568 [DBID]
C14169 [DBID]
Prestwick0_000049 [DBID]
Prestwick1_000049 [DBID]
SPBio_002098 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1621 (estimated with error: 89) NIST Spectra mainlib_120490
      1582 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 644268; Active phase: OV-101; Data type: Kovats RI; Authors: Delbeke, F.T.; Debackere, M.; Desmet, N., Detection of some local anaesthetics in horse urine and plasma by gas-liquid chromatography, J. Chromatogr., 206, 1981, 594-599.) NIST Spectra nist ri
      1588 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 644268; Active phase: OV-101; Data type: Kovats RI; Authors: Delbeke, F.T.; Debackere, M.; Desmet, N., Detection of some local anaesthetics in horse urine and plasma by gas-liquid chromatography, J. Chromatogr., 206, 1981, 594-599.) NIST Spectra nist ri
      1590 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 644268; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: McLinden, V.J.; Stenhouse, A.M., A chromatography system for drug identification, Forensic Sci. Int., 13, 1979, 71-79.) NIST Spectra nist ri
      1574 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 644268; Active phase: SE-30; Data type: Kovats RI; Authors: Moffat, A.C.; Stead, A.H.; Smalldon, K.W., Optimum use of paper, thin-layer and gas-liquid chromatography for the identification of basic drugs. III. Gas-liquid chromatography, J. Chromatogr., 90, 1974, 19-33.) NIST Spectra nist ri
      2029 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 1 m; Column type: Packed; CAS no: 644268; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Moffat, A.C.; Stead, A.H.; Smalldon, K.W., Optimum use of paper, thin-layer and gas-liquid chromatography for the identification of basic drugs. III. Gas-liquid chromatography, J. Chromatogr., 90, 1974, 19-33.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1570 (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: 644268; 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
      1630 (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: 644268; 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
      1600 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 644268; 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: 1.0±0.1 g/cm3
Boiling Point: 310.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.2±3.0 kJ/mol
Flash Point: 103.5±14.0 °C
Index of Refraction: 1.507
Molar Refractivity: 69.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.03
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 6.47
ACD/KOC (pH 7.4): 46.93
Polar Surface Area: 30 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 233.7±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000747  (Modified Grain method)
    Subcooled liquid VP: 0.00197 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):  991.9
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1349.1 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 :   5.35E-008  atm-m3/mole
   Group Method:   2.68E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.332E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -5.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5486
   Biowin2 (Non-Linear Model)     :   0.8320
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3744  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3006  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4801
   Biowin6 (MITI Non-Linear Model):   0.3263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9264
 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):  0.263 Pa (0.00197 mm Hg)
  Log Koa (Koawin est  ): 8.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-005 
       Octanol/air (Koa) model:  8.71E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000412 
       Mackay model           :  0.000913 
       Octanol/air (Koa) model:  0.00692 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.4745 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.556 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000663 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1506
      Log Koc:  3.178 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.440E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.525  years  
  Kb Half-Life at pH 7:      15.247  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.523 (BCF = 33.38)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.351E+004  hours   (1396 days)
    Half-Life from Model Lake : 3.657E+005  hours   (1.524E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       0.0841          3.11         1000       
   Water     17.3            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  0.31            8.1e+003     0          
     Persistence Time: 1.22e+003 hr




                    

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