ChemSpider 2D Image | 2-[(3,4-Diethoxyphenyl)acetyl]-3-(1-pyrrolidinyl)-2-cyclohexen-1-one | C22H29NO4

2-[(3,4-Diethoxyphenyl)acetyl]-3-(1-pyrrolidinyl)-2-cyclohexen-1-one

  • Molecular FormulaC22H29NO4
  • Average mass371.470 Da
  • Monoisotopic mass371.209656 Da
  • ChemSpider ID1240132

More details:

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

2-[(3,4-Diethoxyphenyl)acetyl]-3-(1-pyrrolidinyl)-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
2-[(3,4-Diethoxyphenyl)acetyl]-3-(1-pyrrolidinyl)-2-cyclohexen-1-one [ACD/IUPAC Name]
2-[2-(3,4-Diéthoxyphényl)acétyl]-3-(1-pyrrolidinyl)-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
2-Cyclohexen-1-one, 2-[2-(3,4-diethoxyphenyl)acetyl]-3-(1-pyrrolidinyl)- [ACD/Index Name]
Cyclohex-2-enone, 2-[2-(3,4-diethoxyphenyl)acetyl]-3-(pyrrolidin-1-yl)-
2-[(3,4-diethoxyphenyl)acetyl]-3-(pyrrolidin-1-yl)cyclohex-2-en-1-one
2-[(3,4-diethoxyphenyl)acetyl]-3-pyrrolidin-1-ylcyclohex-2-en-1-one
2-[2-(3,4-Diethoxy-phenyl)-acetyl]-3-pyrrolidin-1-yl-cyclohex-2-enone
2-[2-(3,4-diethoxyphenyl)acetyl]-3-pyrrolidinylcyclohex-2-en-1-one

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

A3601/0152570 [DBID]
ZINC01425882 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 533.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.9±3.0 kJ/mol
Flash Point: 276.2±30.1 °C
Index of Refraction: 1.565
Molar Refractivity: 103.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 227.02
ACD/KOC (pH 5.5): 1682.17
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 231.06
ACD/KOC (pH 7.4): 1712.10
Polar Surface Area: 56 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 318.6±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-009  (Modified Grain method)
    Subcooled liquid VP: 8.39E-008 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):  81.62
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9785 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 :   4.07E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.528E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -12.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.009
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6976
   Biowin2 (Non-Linear Model)     :   0.4203
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8874  (months      )
   Biowin4 (Primary Survey Model) :   3.0651  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3548
   Biowin6 (MITI Non-Linear Model):   0.1260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0219
 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):  1.12E-005 Pa (8.39E-008 mm Hg)
  Log Koa (Koawin est  ): 16.009
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.268 
       Octanol/air (Koa) model:  2.51E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.906 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.7034 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 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): 0.931 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2838
      Log Koc:  3.453 

 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 = 1.786 (BCF = 61.16)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.07E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.773E+011  hours   (1.155E+010 days)
    Half-Life from Model Lake : 3.025E+012  hours   (1.26E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       3.04e-007       1.21         1000       
   Water     9.83            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.43            1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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