ChemSpider 2D Image | Carbizocaine | C21H36N2O3

Carbizocaine

  • Molecular FormulaC21H36N2O3
  • Average mass364.522 Da
  • Monoisotopic mass364.272583 Da
  • ChemSpider ID45582

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

[2-(Heptyloxy)phényl]carbamate de 1-(diéthylamino)-2-propanyle [French] [ACD/IUPAC Name]
1-(Diethylamino)-2-propanyl [2-(heptyloxy)phenyl]carbamate [ACD/IUPAC Name]
1-(Diethylamino)-2-propanyl-[2-(heptyloxy)phenyl]carbamat [German] [ACD/IUPAC Name]
1-(diethylamino)propan-2-yl [2-(heptyloxy)phenyl]carbamate
1-(diethylamino)propan-2-yl N-(2-heptoxyphenyl)carbamate
76629-87-3 [RN]
Carbamic acid, N-[2-(heptyloxy)phenyl]-, 2-(diethylamino)-1-methylethyl ester [ACD/Index Name]
Carbizocaine
(2-Heptyloxy-phenyl)-carbamic acid 2-diethylamino-1-methyl-ethyl ester
1-(DIETHYLAMINO)PROPAN-2-YL N-[2-(HEPTYLOXY)PHENYL]CARBAMATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

71PN6ZL7TA [DBID]
UNII:71PN6ZL7TA [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 434.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 216.7±24.6 °C
Index of Refraction: 1.516
Molar Refractivity: 108.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.54
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 27.20
ACD/KOC (pH 5.5): 50.84
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 325.08
ACD/KOC (pH 7.4): 607.58
Polar Surface Area: 51 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 358.6±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) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.1E-008  (Modified Grain method)
    Subcooled liquid VP: 2.07E-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):  0.494
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12506 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.836E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -9.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6886
   Biowin2 (Non-Linear Model)     :   0.6706
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3323  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5736  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1232
   Biowin6 (MITI Non-Linear Model):   0.0589
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0104
 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):  0.000276 Pa (2.07E-006 mm Hg)
  Log Koa (Koawin est  ): 15.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  418 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.282 
       Mackay model           :  0.465 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.4954 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.805 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.374 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.202E+004
      Log Koc:  4.505 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.616E-004  L/mol-sec
  Kb Half-Life at pH 8:      83.944  years  
  Kb Half-Life at pH 7:     839.445  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.825 (BCF = 6677)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.026E+008  hours   (4.273E+006 days)
    Half-Life from Model Lake : 1.119E+009  hours   (4.662E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.80  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       6.8e-005        1.61         1000       
   Water     3.69            900          1000       
   Soil      50.8            1.8e+003     1000       
   Sediment  45.5            8.1e+003     0          
     Persistence Time: 3.23e+003 hr

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