ChemSpider 2D Image | betoxycaine | C19H32N2O4

betoxycaine

  • Molecular FormulaC19H32N2O4
  • Average mass352.468 Da
  • Monoisotopic mass352.236206 Da
  • ChemSpider ID18526

More details:

Featured data source
The Merck Index Online

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

2-[2-(Diethylamino)ethoxy]ethyl 3-amino-4-butoxybenzoate [ACD/IUPAC Name]
2-[2-(Diethylamino)ethoxy]ethyl-3-amino-4-butoxybenzoat [German] [ACD/IUPAC Name]
2-Diethylaminoethoxyethyl 3-Amino-4-butoxybenzoate
3818-62-0 [RN]
3-Amino-4-butoxybenzoate de 2-[2-(diéthylamino)éthoxy]éthyle [French] [ACD/IUPAC Name]
3-Amino-4-butoxybenzoic Acid 2-[2-(Diethylamino)ethoxy]ethyl Ester
Benzoic acid, 3-amino-4-butoxy-, 2-[2-(diethylamino)ethoxy]ethyl ester [ACD/Index Name]
betoxicaína [Spanish] [INN]
Betoxycain
betoxycaine [INN]
More...

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

03DB58Y9DO [DBID]
1406 [DBID]
BRN 2159685 [DBID]
UNII:03DB58Y9DO [DBID]
UNII-03DB58Y9DO [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 472.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 239.3±25.9 °C
Index of Refraction: 1.518
Molar Refractivity: 100.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.78
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 1.83
ACD/KOC (pH 7.4): 12.53
Polar Surface Area: 74 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 332.3±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-008  (Modified Grain method)
    Subcooled liquid VP: 7.99E-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):  99.13
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.089 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 :   3.06E-014  atm-m3/mole
   Group Method:   2.45E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.118E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -11.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2079
   Biowin2 (Non-Linear Model)     :   0.2003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4023  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5082  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4321
   Biowin6 (MITI Non-Linear Model):   0.1455
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0328
 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):  0.000107 Pa (7.99E-007 mm Hg)
  Log Koa (Koawin est  ): 15.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0282 
       Octanol/air (Koa) model:  366 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.504 
       Mackay model           :  0.693 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.3517 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.786 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.598 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  501.5
      Log Koc:  2.700 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.750E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.255  years  
  Kb Half-Life at pH 7:      12.549  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.815 (BCF = 65.25)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.487E+010  hours   (1.869E+009 days)
    Half-Life from Model Lake : 4.894E+011  hours   (2.039E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       4.26e-007       1.57         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.508           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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