ChemSpider 2D Image | caramiphen | C18H27NO2

caramiphen

  • Molecular FormulaC18H27NO2
  • Average mass289.413 Da
  • Monoisotopic mass289.204193 Da
  • ChemSpider ID6228

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

1-Phénylcyclopentanecarboxylate de 2-(diéthylamino)éthyle [French] [ACD/IUPAC Name]
2-(Diethylamino)ethyl 1-phenylcyclopentanecarboxylate [ACD/IUPAC Name]
2-(Diethylamino)ethyl-1-phenylcyclopentancarboxylat [German] [ACD/IUPAC Name]
201-013-6 [EINECS]
77-22-5 [RN]
caramifeno [Spanish] [INN]
caramiphen [INN]
caramiphène [French] [INN]
caramiphenum [Latin] [INN]
Cyclopentanecarboxylic acid, 1-phenyl-, 2-(diethylamino)ethyl ester [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1268 [DBID]
97J7NP0XJY [DBID]
BRN 2144901 [DBID]
UNII:97J7NP0XJY [DBID]
UNII-97J7NP0XJY [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2121 (estimated with error: 89) NIST Spectra mainlib_13905, replib_246711, replib_248318
    • Retention Index (Normal Alkane):

      1980.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 22 min; Start time: 1 min; CAS no: 77225; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Manca, D.; Ferron, L.; Weber, J-P., A System for Toxicological Screening by Capillary Gas Chromatography with Use of Drug Retention Index Based on Nitrogen-Containing Reference Compounds, Clin. Chem., 35(4), 1989, 601-607.) NIST Spectra nist ri
      2005 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 2.5 K/min; Start T: 120 C; End T: 200 C; CAS no: 77225; Active phase: OV-1; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      1971 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 77225; 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, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 392.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 124.8±14.0 °C
Index of Refraction: 1.524
Molar Refractivity: 85.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.98
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 7.83
ACD/KOC (pH 7.4): 46.16
Polar Surface Area: 30 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 278.7±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.88E-006  (Modified Grain method)
    BP  (exp database):  113.5 @ 0.07 mm Hg deg C
    Subcooled liquid VP: 7.16E-005 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):  20.63
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.889 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 :   2.25E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.639E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -6.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.536
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5228
   Biowin2 (Non-Linear Model)     :   0.6967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2549  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2226  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4961
   Biowin6 (MITI Non-Linear Model):   0.3728
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1954
 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):  0.00955 Pa (7.16E-005 mm Hg)
  Log Koa (Koawin est  ): 10.536
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000314 
       Octanol/air (Koa) model:  0.00843 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0112 
       Mackay model           :  0.0245 
       Octanol/air (Koa) model:  0.403 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.1423 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.232 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0179 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.393E+004
      Log Koc:  4.379 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.719E-002  L/mol-sec
  Kb Half-Life at pH 8:     119.394  days   
  Kb Half-Life at pH 7:       3.269  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.766 (BCF = 583.3)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.427E+004  hours   (1845 days)
    Half-Life from Model Lake : 4.831E+005  hours   (2.013E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.059           2.46         1000       
   Water     13.2            900          1000       
   Soil      76.8            1.8e+003     1000       
   Sediment  9.93            8.1e+003     0          
     Persistence Time: 1.4e+003 hr




                    

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