ChemSpider 2D Image | cyclomethycaine | C22H33NO3

cyclomethycaine

  • Molecular FormulaC22H33NO3
  • Average mass359.502 Da
  • Monoisotopic mass359.246033 Da
  • ChemSpider ID10382

More details:

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

139-62-8 [RN]
15E9I74NZ8
3-(2-Methyl-1-piperidinyl)propyl 4-(cyclohexyloxy)benzoate [ACD/IUPAC Name]
3-(2-Methyl-1-piperidinyl)propyl-4-(cyclohexyloxy)benzoat [German] [ACD/IUPAC Name]
3-(2-Methylpiperidin-1-yl)propyl 4-(cyclohexyloxy)benzoate
3-(2-Methylpiperidino)propyl p-Cyclohexyloxybenzoate
4-(Cyclohexyloxy)benzoate de 3-(2-méthyl-1-pipéridinyl)propyle [French] [ACD/IUPAC Name]
4-(Cyclohexyloxy)benzoic Acid 3-(2-Methyl-1-piperidinyl)propyl Ester
Benzoic acid, 4-(cyclohexyloxy)-, 3-(2-methyl-1-piperidinyl)propyl ester [ACD/Index Name]
Ciclometicaina [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

659 [DBID]
9BES19965K [DBID]
9WO7GB000R [DBID]
BRN 0293510 [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: 486.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±3.0 kJ/mol
Flash Point: 248.0±23.2 °C
Index of Refraction: 1.525
Molar Refractivity: 104.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.45
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 9.01
ACD/KOC (pH 5.5): 23.02
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 105.36
ACD/KOC (pH 7.4): 269.33
Polar Surface Area: 39 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 340.4±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) =  6.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.61E-008  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  0.312
       log Kow used: 6.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8947 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 :   4.47E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.989E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.15  (KowWin est)
  Log Kaw used:  -6.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6772
   Biowin2 (Non-Linear Model)     :   0.8817
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2320  (months      )
   Biowin4 (Primary Survey Model) :   3.3471  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4807
   Biowin6 (MITI Non-Linear Model):   0.2200
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2734
 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):  0.00016 Pa (1.2E-006 mm Hg)
  Log Koa (Koawin est  ): 12.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0187 
       Octanol/air (Koa) model:  1.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.404 
       Mackay model           :  0.6 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.1377 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.861 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.502 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.155E+005
      Log Koc:  5.062 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.363E-002  L/mol-sec
  Kb Half-Life at pH 8:     238.552  days   
  Kb Half-Life at pH 7:       6.531  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.032 (BCF = 1.077e+004)
       log Kow used: 6.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.484E+005  hours   (1.035E+004 days)
    Half-Life from Model Lake : 2.709E+006  hours   (1.129E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.70  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.93  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       0.00999         1.72         1000       
   Water     2.33            1.44e+003    1000       
   Soil      41.8            2.88e+003    1000       
   Sediment  55.9            1.3e+004     0          
     Persistence Time: 4.6e+003 hr

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