ChemSpider 2D Image | Oxetacaine | C28H41N3O3

Oxetacaine

  • Molecular FormulaC28H41N3O3
  • Average mass467.643 Da
  • Monoisotopic mass467.314789 Da
  • ChemSpider ID4460

More details:

Featured data source
The Merck Index Online

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

Oxetacaine [INN]
126-27-2 [RN]
2,2'-[(2-hydroxyethyl)imino]bis[N-(1,1-dimethyl-2-phenylethyl)-N-methylacetamide]
2,2'-[(2-Hydroxyethyl)imino]bis[N(1,1-dimethyl-2-phenylethyl)-N-methylacetamide]
2,2'-[(2-Hydroxyethyl)imino]bis[N-methyl-N-(2-methyl-1-phenyl-2-propanyl)acetamid] [German] [ACD/IUPAC Name]
2,2'-[(2-Hydroxyethyl)imino]bis[N-methyl-N-(2-methyl-1-phenyl-2-propanyl)acetamide] [ACD/IUPAC Name]
2,2'-[(2-Hydroxyéthyl)imino]bis[N-méthyl-N-(2-méthyl-1-phényl-2-propanyl)acétamide] [French] [ACD/IUPAC Name]
2,2'-[(2-Hydroxyethyl)imino]bis[N-methyl-N-(2-methyl-1-phenylpropan-2-yl)acetamide]
2-[(2-hydroxyethyl)({[methyl(2-methyl-1-phenylpropan-2-yl)carbamoyl]methyl})amino]-N-methyl-N-(2-methyl-1-phenylpropan-2-yl)acetamide
204-780-5 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1342 [DBID]
BRN 2404063 [DBID]
C12552 [DBID]
CCRIS 4692 [DBID]
D01152 [DBID]
DivK1c_000715 [DBID]
FH 099 [DBID]
KBio1_000715 [DBID]
KBio2_002137 [DBID]
KBio2_004705 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 630.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 98.0±3.0 kJ/mol
Flash Point: 335.1±31.5 °C
Index of Refraction: 1.558
Molar Refractivity: 137.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 477.25
ACD/KOC (pH 5.5): 2761.35
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 550.77
ACD/KOC (pH 7.4): 3186.74
Polar Surface Area: 64 Å2
Polarizability: 54.6±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 427.6±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-014  (Modified Grain method)
    MP  (exp database):  104 deg C
    Subcooled liquid VP: 1.55E-013 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):  1.526
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  368.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.052E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -15.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8963
   Biowin2 (Non-Linear Model)     :   0.8756
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4325  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9912  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0434
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0452
 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):  2.07E-011 Pa (1.55E-013 mm Hg)
  Log Koa (Koawin est  ): 18.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E+005 
       Octanol/air (Koa) model:  6.58E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.6463 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.932 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.252E+005
      Log Koc:  5.098 

 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 = 1.245 (BCF = 17.57)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.917E+013  hours   (2.465E+012 days)
    Half-Life from Model Lake : 6.454E+014  hours   (2.689E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       6.63e-006       1.87         1000       
   Water     5.16            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.391           3.89e+004    0          
     Persistence Time: 7.37e+003 hr

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