ChemSpider 2D Image | Phenacaine | C18H22N2O2

Phenacaine

  • Molecular FormulaC18H22N2O2
  • Average mass298.379 Da
  • Monoisotopic mass298.168121 Da
  • ChemSpider ID7307

More details:

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

(1E)-N,N'-Bis(4-ethoxyphenyl)ethanimidamid [German] [ACD/IUPAC Name]
(1E)-N,N'-Bis(4-ethoxyphenyl)ethanimidamide [ACD/IUPAC Name]
(1E)-N,N'-Bis(4-éthoxyphényl)éthanimidamide [French] [ACD/IUPAC Name]
101-93-9 [RN]
Ethanimidamide, N,N'-bis(4-ethoxyphenyl)-, (1E)- [ACD/Index Name]
HOLOCALIN(P)
MFCD00242598
N,N'-Bis-(4-ethoxy-phenyl)-acetamidine
N1,N2-Bis(p-ethoxyphenyl)acetamidine
Phenacaine [INN]
More...

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

254 [DBID]
BRN 2702842 [DBID]
NSC9293 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      2534 (estimated with error: 89) NIST Spectra mainlib_122653

    • Retention Index (Linear):

      2546 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 101939; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perrigo, B.J.; Ballantyne, D.J.; Peel, H.W., Condierations in developing a data base for drugs on a DBI capillary column, J. Can. Soc. Forensic Sci., 17(2), 1984, 41-49., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 101939; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W.; Ballantyne, D.J., Use of Dual-Column Fused-Silica Capillary Gas Chromatography in Combination with Detector Response Factors for Analytical Toxicology., J. Chromatogr., 341, 1985, 81-88.) 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: 464.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 234.7±28.7 °C
Index of Refraction: 1.535
Molar Refractivity: 88.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 4.98
ACD/KOC (pH 5.5): 29.73
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 7.67
ACD/KOC (pH 7.4): 45.80
Polar Surface Area: 43 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 35.3±7.0 dyne/cm
Molar Volume: 285.1±7.0 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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-007  (Modified Grain method)
    MP  (exp database):  191 deg C
    Subcooled liquid VP: 8.46E-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):  0.2126
       log Kow used: 5.59 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.22e+004 mg/L (15 deg C)
        Exper. Ref:  BEILSTEIN
     Water Sol (Exper. database match) =  2e+004 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.86623 mg/L
    Wat Sol (Exper. database match) =  22200.00
       Exper. Ref:  BEILSTEIN
    Wat Sol (Exper. database match) =  20000.00
       Exper. Ref:  MERCK INDEX (1996)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.67E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.844E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -7.635  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6356
   Biowin2 (Non-Linear Model)     :   0.7960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2886  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4631  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2230
   Biowin6 (MITI Non-Linear Model):   0.0578
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0359
 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):  0.00113 Pa (8.46E-006 mm Hg)
  Log Koa (Koawin est  ): 13.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00266 
       Octanol/air (Koa) model:  4.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0876 
       Mackay model           :  0.175 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.0031 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.758 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.346E+004
      Log Koc:  4.129 

 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 = 3.602 (BCF = 3997)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  5.67E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.784E+006  hours   (7.432E+004 days)
    Half-Life from Model Lake : 1.946E+007  hours   (8.108E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              89.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.56  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       0.00368         3.52         1000       
   Water     5.05            900          1000       
   Soil      56.7            1.8e+003     1000       
   Sediment  38.2            8.1e+003     0          
     Persistence Time: 2.81e+003 hr

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