ChemSpider 2D Image | 3-(Cycloheptylamino)-5-(4-methoxyphenyl)-2-cyclohexen-1-one | C20H27NO2

3-(Cycloheptylamino)-5-(4-methoxyphenyl)-2-cyclohexen-1-one

  • Molecular FormulaC20H27NO2
  • Average mass313.434 Da
  • Monoisotopic mass313.204193 Da
  • ChemSpider ID2160477

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

2-Cyclohexen-1-one, 3-(cycloheptylamino)-5-(4-methoxyphenyl)- [ACD/Index Name]
3-(Cycloheptylamino)-5-(4-methoxyphenyl)-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
3-(Cycloheptylamino)-5-(4-methoxyphenyl)-2-cyclohexen-1-one [ACD/IUPAC Name]
3-(Cycloheptylamino)-5-(4-méthoxyphényl)-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
(5S)-3-(cycloheptylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
3-(cycloheptylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
351164-35-7 [RN]
3-Cycloheptylamino-5-(4-methoxy-phenyl)-cyclohex-2-enone
AC1MEYS1
AGN-PC-0JXDU9
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/14922060 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 469.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 237.6±28.7 °C
Index of Refraction: 1.560
Molar Refractivity: 92.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 539.87
ACD/KOC (pH 5.5): 2801.31
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 804.50
ACD/KOC (pH 7.4): 4174.43
Polar Surface Area: 38 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 44.0±5.0 dyne/cm
Molar Volume: 286.4±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.62E-008  (Modified Grain method)
    Subcooled liquid VP: 1.78E-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):  9.591
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.276 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.847E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -8.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9456
   Biowin2 (Non-Linear Model)     :   0.8849
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3755  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4252  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3259
   Biowin6 (MITI Non-Linear Model):   0.1093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7373
 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):  0.000237 Pa (1.78E-006 mm Hg)
  Log Koa (Koawin est  ): 13.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0126 
       Octanol/air (Koa) model:  2.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.313 
       Mackay model           :  0.503 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.7236 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.699 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.408 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5804
      Log Koc:  3.764 

 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 = 2.939 (BCF = 869.8)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.973E+006  hours   (3.322E+005 days)
    Half-Life from Model Lake : 8.698E+007  hours   (3.624E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       0.0013          1.32         1000       
   Water     9.41            900          1000       
   Soil      78.7            1.8e+003     1000       
   Sediment  11.9            8.1e+003     0          
     Persistence Time: 2.04e+003 hr




                    

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