ChemSpider 2D Image | Metabutoxycaine | C17H28N2O3

Metabutoxycaine

  • Molecular FormulaC17H28N2O3
  • Average mass308.416 Da
  • Monoisotopic mass308.209991 Da
  • ChemSpider ID18160

More details:






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

2-(Diethylamino)ethyl 3-amino-2-butoxybenzoate [ACD/IUPAC Name]
2-(Diethylamino)ethyl-3-amino-2-butoxybenzoat [German] [ACD/IUPAC Name]
2-Butoxy-3-aminobenzoic Acid b-Diethylaminoethyl Ester
3624-87-1 [RN]
3-Amino-2-butoxybenzoate de 2-(diéthylamino)éthyle [French] [ACD/IUPAC Name]
b-Diethylaminoethyl 2-Butoxy-3-aminobenzoate
Benzoic acid, 3-amino-2-butoxy-, 2-(diethylamino)ethyl ester [ACD/Index Name]
Metabutoxycaine [Wiki]
Primacaine
2-Butoxy-3-aminobenzoic acid β-diethylaminoethyl ester
More...

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

AMV9L2WT8K [DBID]
NSC41530 [DBID]
UNII:AMV9L2WT8K [DBID]
UNII-AMV9L2WT8K [DBID]
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      2226 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 3624871; 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: 442.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 221.6±25.9 °C
Index of Refraction: 1.525
Molar Refractivity: 89.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 0.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.19
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 5.57
ACD/KOC (pH 7.4): 37.27
Polar Surface Area: 65 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 292.9±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-007  (Modified Grain method)
    Subcooled liquid VP: 5.87E-006 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):  105.8
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.955 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-012  atm-m3/mole
   Group Method:   1.14E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.124E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -10.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5762
   Biowin2 (Non-Linear Model)     :   0.9353
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5083  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5815  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4628
   Biowin6 (MITI Non-Linear Model):   0.2227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8275
 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):  0.000783 Pa (5.87E-006 mm Hg)
  Log Koa (Koawin est  ): 13.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00383 
       Octanol/air (Koa) model:  10.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.122 
       Mackay model           :  0.235 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.6184 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.990 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.178 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1500
      Log Koc:  3.176 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.004E-002  L/mol-sec
  Kb Half-Life at pH 8:     160.318  days   
  Kb Half-Life at pH 7:       4.389  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.026 (BCF = 106.1)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.019E+007  hours   (3.758E+006 days)
    Half-Life from Model Lake : 9.839E+008  hours   (4.1E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       9.84e-005       1.98         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.92            8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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