ChemSpider 2D Image | Bupivacaine | C18H28N2O

Bupivacaine

  • Molecular FormulaC18H28N2O
  • Average mass288.428 Da
  • Monoisotopic mass288.220154 Da
  • ChemSpider ID2380

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

(±)-1-Butyl-N-(2,6-dimethylphenyl)-2-piperidinecarboxamide
(±)-Bupivacaine
1-Butyl-2-(2,6-xylylcarbamoyl)piperidine
1-Butyl-N-(2,6-dimethylphenyl)-2-piperidincarboxamid [German] [ACD/IUPAC Name]
1-Butyl-N-(2,6-dimethylphenyl)-2-piperidinecarboxamide [ACD/IUPAC Name]
1-Butyl-N-(2,6-diméthylphényl)-2-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-Butyl-N-(2,6-dimethylphenyl)piperidin-2-carboxamid
1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide
1-butyl-N-(2,6-diméthylphényl)pipéridine-2-carboxamide
1-n-Butyl-2',6'-dimethyl-2-piperidinecarboxanilide
More...

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

LAC-43 [DBID]
AH 250 [DBID]
C07529 [DBID]
CCRIS 4693 [DBID]
DivK1c_000758 [DBID]
KBio1_000758 [DBID]
KBio2_002004 [DBID]
KBio2_004572 [DBID]
KBio2_007140 [DBID]
KBio3_001827 [DBID]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 423.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 209.9±28.7 °C
Index of Refraction: 1.547
Molar Refractivity: 88.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 1.18
ACD/KOC (pH 5.5): 10.34
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 51.88
ACD/KOC (pH 7.4): 453.63
Polar Surface Area: 32 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 279.2±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) =  3.44
    Log Kow (Exper. database match) =  3.41
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-007  (Modified Grain method)
    MP  (exp database):  107-108 deg C
    Subcooled liquid VP: 8.36E-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):  17.54
       log Kow used: 3.41 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2400 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.841 mg/L
    Wat Sol (Exper. database match) =  2400.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.835E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (exp database)
  Log Kaw used:  -8.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8329
   Biowin2 (Non-Linear Model)     :   0.9152
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4014  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4810  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2434
   Biowin6 (MITI Non-Linear Model):   0.0656
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5964
 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):  0.000111 Pa (8.36E-007 mm Hg)
  Log Koa (Koawin est  ): 11.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0269 
       Octanol/air (Koa) model:  0.0863 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.493 
       Mackay model           :  0.683 
       Octanol/air (Koa) model:  0.873 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.9781 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.965 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.588 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.12E+004
      Log Koc:  4.049 

 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 = 1.926 (BCF = 84.28)
       log Kow used: 3.41 (expkow database)

 Volatilization from Water:
    Henry LC:  1.79E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.555E+006  hours   (2.315E+005 days)
    Half-Life from Model Lake :  6.06E+007  hours   (2.525E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       0.00154         1.93         1000       
   Water     11.9            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.696           8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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