ChemSpider 2D Image | 3-Hydroxylidocaine | C14H22N2O2

3-Hydroxylidocaine

  • Molecular FormulaC14H22N2O2
  • Average mass250.337 Da
  • Monoisotopic mass250.168121 Da
  • ChemSpider ID142125

More details:






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

34604-55-2 [RN]
3'-hydroxy Lidocaine
3-HYDROXY LIDOCAINE
3-Hydroxylidocaine
Acetamide, 2-(diethylamino)-N-(3-hydroxy-2,6-dimethylphenyl)- [ACD/Index Name]
N2,N2-Diethyl-N-(3-hydroxy-2,6-dimethylphenyl)glycinamid [German] [ACD/IUPAC Name]
N2,N2-Diethyl-N-(3-hydroxy-2,6-dimethylphenyl)glycinamide [ACD/IUPAC Name]
N2,N2-Diéthyl-N-(3-hydroxy-2,6-diméthylphényl)glycinamide [French] [ACD/IUPAC Name]
1286482-71-0 [RN]
2-(diethylamino)-N-(3-hydroxy-2,6-dimethylphenyl)-acetamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 390.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.5±3.0 kJ/mol
Flash Point: 190.2±27.9 °C
Index of Refraction: 1.569
Molar Refractivity: 74.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): -0.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.41
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 4.09
ACD/KOC (pH 7.4): 68.35
Polar Surface Area: 53 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 226.8±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) =  0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-008  (Modified Grain method)
    Subcooled liquid VP: 4.68E-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):  4628
       log Kow used: 0.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37537 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.039E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.83  (KowWin est)
  Log Kaw used:  -12.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8584
   Biowin2 (Non-Linear Model)     :   0.8792
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2436  (months      )
   Biowin4 (Primary Survey Model) :   3.3066  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3218
   Biowin6 (MITI Non-Linear Model):   0.1208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7415
 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):  6.24E-005 Pa (4.68E-007 mm Hg)
  Log Koa (Koawin est  ): 13.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0481 
       Octanol/air (Koa) model:  2.99 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.635 
       Mackay model           :  0.794 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 290.6336 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.498 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.714 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1502
      Log Koc:  3.177 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.811E+010  hours   (2.838E+009 days)
    Half-Life from Model Lake : 7.431E+011  hours   (3.096E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       4.86e-007       0.883        1000       
   Water     45              1.44e+003    1000       
   Soil      54.9            2.88e+003    1000       
   Sediment  0.0935          1.3e+004     0          
     Persistence Time: 1.25e+003 hr




                    

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