ChemSpider 2D Image | secoverine | C22H35NO2

secoverine

  • Molecular FormulaC22H35NO2
  • Average mass345.519 Da
  • Monoisotopic mass345.266785 Da
  • ChemSpider ID38738

More details:

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

(±)-1-Cyclohexyl-4-(ethyl-(2-(4-methoxyphenyl)-1-methylethyl)amino)-1-butanone
(±)-1-Cyclohexyl-4-(ethyl-(p-methoxy-a-methylphenethyl)amino)-1-butanone
1-Butanone, 1-cyclohexyl-4-[ethyl[2-(4-methoxyphenyl)-1-methylethyl]amino]- [ACD/Index Name]
1-Cyclohexyl-4-{ethyl[1-(4-methoxyphenyl)-2-propanyl]amino}-1-butanon [German] [ACD/IUPAC Name]
1-Cyclohexyl-4-{ethyl[1-(4-methoxyphenyl)-2-propanyl]amino}-1-butanone [ACD/IUPAC Name]
1-Cyclohexyl-4-{éthyl[1-(4-méthoxyphényl)-2-propanyl]amino}-1-butanone [French] [ACD/IUPAC Name]
1-Cyclohexyl-4-{ethyl[1-(4-methoxyphenyl)propan-2-yl]amino}butan-1-one
512WJG3I0O
57558-44-8 [RN]
57558-46-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4321 [DBID]
DU 23849 [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: 471.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.5±3.0 kJ/mol
    Flash Point: 239.1±25.9 °C
    Index of Refraction: 1.515
    Molar Refractivity: 104.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.86
    ACD/LogD (pH 5.5): 1.66
    ACD/BCF (pH 5.5): 2.02
    ACD/KOC (pH 5.5): 7.91
    ACD/LogD (pH 7.4): 2.75
    ACD/BCF (pH 7.4): 25.02
    ACD/KOC (pH 7.4): 98.15
    Polar Surface Area: 30 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 38.6±3.0 dyne/cm
    Molar Volume: 345.6±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-007  (Modified Grain method)
    Subcooled liquid VP: 3.32E-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):  2.488
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6717 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.80E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.997E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -7.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5712
   Biowin2 (Non-Linear Model)     :   0.1483
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0253  (months      )
   Biowin4 (Primary Survey Model) :   3.0476  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1488
   Biowin6 (MITI Non-Linear Model):   0.0453
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8174
 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):  0.000443 Pa (3.32E-006 mm Hg)
  Log Koa (Koawin est  ): 12.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00678 
       Octanol/air (Koa) model:  1.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.197 
       Mackay model           :  0.352 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.8168 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.818 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.274 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.488E+004
      Log Koc:  4.812 

 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 = 3.295 (BCF = 1974)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  8.8E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.237E+006  hours   (5.153E+004 days)
    Half-Life from Model Lake : 1.349E+007  hours   (5.622E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       0.00365         1.64         1000       
   Water     5.63            1.44e+003    1000       
   Soil      68.5            2.88e+003    1000       
   Sediment  25.8            1.3e+004     0          
     Persistence Time: 3.53e+003 hr

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