ChemSpider 2D Image | hexylcaine | C16H23NO2

hexylcaine

  • Molecular FormulaC16H23NO2
  • Average mass261.359 Da
  • Monoisotopic mass261.172882 Da
  • ChemSpider ID10315

More details:






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

1-(Cyclohexylamino)-2-propanyl benzoate [ACD/IUPAC Name]
1-(Cyclohexylamino)-2-propanyl-benzoat [German] [ACD/IUPAC Name]
1-(Cyclohexylamino)propan-2-yl benzoate
274
2-Propanol, 1-(cyclohexylamino)-, benzoate (ester) [ACD/Index Name]
511IU0826Z
532-77-4 [RN]
Benzoate de 1-(cyclohexylamino)-2-propanyle [French] [ACD/IUPAC Name]
hexilcaína [Spanish] [INN]
hexylcaine [INN] [Wiki]
More...

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

C14172 [DBID]
Prestwick0_000788 [DBID]
Prestwick1_000788 [DBID]
SPBio_002835 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2053 (estimated with error: 89) NIST Spectra mainlib_335338, replib_122651
    • Retention Index (Normal Alkane):

      1865 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; End T: 300 C; CAS no: 532774; Active phase: SE-30; Carrier gas: Nitrogen; Substrate: Chromosorb G AW DMCS (80-100 mesh); Data type: Normal alkane RI; Authors: MHA, Directorate of ForensicScience., Forensic Toxicology, 9999.) NIST Spectra nist ri
      1965 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 532774; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 385.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.4±3.0 kJ/mol
Flash Point: 186.8±23.2 °C
Index of Refraction: 1.530
Molar Refractivity: 76.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 1.17
ACD/KOC (pH 5.5): 5.63
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 26.03
ACD/KOC (pH 7.4): 124.75
Polar Surface Area: 38 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 40.5±5.0 dyne/cm
Molar Volume: 247.5±5.0 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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000143 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):  79.67
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  517.57 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 :   2.51E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.140E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -5.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0792
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8082  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7478  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4629
   Biowin6 (MITI Non-Linear Model):   0.2984
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1462
 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):  0.0191 Pa (0.000143 mm Hg)
  Log Koa (Koawin est  ): 9.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000157 
       Octanol/air (Koa) model:  0.00239 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00565 
       Mackay model           :  0.0124 
       Octanol/air (Koa) model:  0.161 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.8077 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.128 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1945
      Log Koc:  3.289 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.672  days   
  Kb Half-Life at pH 7:       7.739  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.381 (BCF = 240.5)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.771E+004  hours   (1571 days)
    Half-Life from Model Lake : 4.115E+005  hours   (1.715E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.145           2.26         1000       
   Water     21              360          1000       
   Soil      76.2            720          1000       
   Sediment  2.68            3.24e+003    0          
     Persistence Time: 551 hr




                    

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