ChemSpider 2D Image | 3-Amino-2-[(3,4-diethoxyphenyl)acetyl]-5,5-dimethyl-2-cyclohexen-1-one | C20H27NO4

3-Amino-2-[(3,4-diethoxyphenyl)acetyl]-5,5-dimethyl-2-cyclohexen-1-one

  • Molecular FormulaC20H27NO4
  • Average mass345.433 Da
  • Monoisotopic mass345.194000 Da
  • ChemSpider ID623895

More details:

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

2-Cyclohexen-1-one, 3-amino-2-[2-(3,4-diethoxyphenyl)acetyl]-5,5-dimethyl- [ACD/Index Name]
3-Amino-2-[(3,4-diethoxyphenyl)acetyl]-5,5-dimethyl-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
3-Amino-2-[(3,4-diethoxyphenyl)acetyl]-5,5-dimethyl-2-cyclohexen-1-one [ACD/IUPAC Name]
3-Amino-2-[2-(3,4-diéthoxyphényl)acétyl]-5,5-diméthyl-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
Cyclohex-2-enone, 3-amino-2-[2-(3,4-diethoxyphenyl)acetyl]-5,5-dimethyl-
3-amino-2-[(3,4-diethoxyphenyl)acetyl]-5,5-dimethylcyclohex-2-en-1-one
3-amino-2-[2-(3,4-diethoxyphenyl)acetyl]-5,5-dimethylcyclohex-2-en-1-one
3-Amino-2-[2-(3,4-diethoxy-phenyl)-acetyl]-5,5-dimethyl-cyclohex-2-enone

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

A3311/0140748 [DBID]
ChemDiv2_002702 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 492.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 175.2±25.0 °C
Index of Refraction: 1.533
Molar Refractivity: 96.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 43.22
ACD/KOC (pH 5.5): 488.02
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 52.37
ACD/KOC (pH 7.4): 591.29
Polar Surface Area: 79 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 311.2±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-009  (Modified Grain method)
    Subcooled liquid VP: 3.15E-007 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):  443.6
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5511 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 :   1.92E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.574E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -13.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8851
   Biowin2 (Non-Linear Model)     :   0.8399
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0121  (months      )
   Biowin4 (Primary Survey Model) :   3.2805  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5202
   Biowin6 (MITI Non-Linear Model):   0.2019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6630
 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):  4.2E-005 Pa (3.15E-007 mm Hg)
  Log Koa (Koawin est  ): 15.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0714 
       Octanol/air (Koa) model:  1.11E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.721 
       Mackay model           :  0.851 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.0733 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.943 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): 0.786 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  945.1
      Log Koc:  2.975 

 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 = 1.266 (BCF = 18.46)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.668E+011  hours   (2.361E+010 days)
    Half-Life from Model Lake : 6.183E+012  hours   (2.576E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       5.02e-008       1.75         1000       
   Water     14.1            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  0.133           1.3e+004     0          
     Persistence Time: 2.41e+003 hr

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