ChemSpider 2D Image | hydroxytetracaine | C15H24N2O3

hydroxytetracaine

  • Molecular FormulaC15H24N2O3
  • Average mass280.363 Da
  • Monoisotopic mass280.178680 Da
  • ChemSpider ID64695

More details:

Featured data source
The Merck Index Online

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

2-(Dimethylamino)ethyl 4-(butylamino)-2-hydroxybenzoate [ACD/IUPAC Name]
2-(Dimethylamino)ethyl-4-(butylamino)salicylat [German] [ACD/IUPAC Name]
2-Dimethylaminoethyl p-Butylaminosalicylate
4-(Butylamino)-2-hydroxybenzoate de 2-(diméthylamino)éthyle [French] [ACD/IUPAC Name]
490-98-2 [RN]
4-Butylamino-2-hydroxybenzoic Acid 2-Dimethylaminoethyl Ester
8A96H4311N
Benzoic acid, 4-(butylamino)-2-hydroxy-, 2-(dimethylamino)ethyl ester [ACD/Index Name]
Hidroxitetracaina [Spanish] [INN]
hidroxitetracaína [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

31 [DBID]
BRN 2125583 [DBID]
WIN 3546 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 415.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 204.9±28.7 °C
Index of Refraction: 1.558
Molar Refractivity: 81.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 1.14
ACD/KOC (pH 5.5): 7.08
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 35.74
ACD/KOC (pH 7.4): 221.64
Polar Surface Area: 62 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 251.5±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-007  (Modified Grain method)
    Subcooled liquid VP: 4.37E-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):  184.3
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.303 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.805E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -9.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5735
   Biowin2 (Non-Linear Model)     :   0.8493
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6848  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5846  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3164
   Biowin6 (MITI Non-Linear Model):   0.1059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9768
 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):  0.000583 Pa (4.37E-006 mm Hg)
  Log Koa (Koawin est  ): 13.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00515 
       Octanol/air (Koa) model:  3.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.157 
       Mackay model           :  0.292 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 294.6049 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.140 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.224 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1300
      Log Koc:  3.114 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.249E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.169  years  
  Kb Half-Life at pH 7:      51.688  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.955 (BCF = 90.26)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  5.43E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.805E+008  hours   (7.523E+006 days)
    Half-Life from Model Lake :  1.97E+009  hours   (8.206E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       4.91e-005       0.871        1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.753           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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