ChemSpider 2D Image | 2,2'-{[4-(Dimethylamino)phenyl]methylene}bis(3-hydroxy-5,5-dimethyl-2-cyclohexen-1-one) | C25H33NO4

2,2'-{[4-(Dimethylamino)phenyl]methylene}bis(3-hydroxy-5,5-dimethyl-2-cyclohexen-1-one)

  • Molecular FormulaC25H33NO4
  • Average mass411.534 Da
  • Monoisotopic mass411.240967 Da
  • ChemSpider ID2146368

More details:

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

2,2'-{[4-(Dimethylamino)phenyl]methylen}bis(3-hydroxy-5,5-dimethyl-2-cyclohexen-1-on) [German] [ACD/IUPAC Name]
2,2'-{[4-(Dimethylamino)phenyl]methylene}bis(3-hydroxy-5,5-dimethyl-2-cyclohexen-1-one) [ACD/IUPAC Name]
2,2'-{[4-(Diméthylamino)phényl]méthylène}bis(3-hydroxy-5,5-diméthyl-2-cyclohexén-1-one) [French] [ACD/IUPAC Name]
2-Cyclohexen-1-one, 2,2'-[[4-(dimethylamino)phenyl]methylene]bis[3-hydroxy-5,5-dimethyl- [ACD/Index Name]
2,2'-{[4-(dimethylamino)phenyl]methylene}bis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one)
2-Cyclohexen-1-one,2,2'-[[4-(dimethylamino)phenyl]methylene]bis[3-hydroxy-5,5-dimethyl-
71827-77-5 [RN]

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

BIM-0030301.P001 [DBID]
CBMicro_030235 [DBID]
CDS1_004571 [DBID]
DivK1c_005611 [DBID]
EU-0048289 [DBID]
ZINC03998742 [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: 578.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 303.4±30.1 °C
Index of Refraction: 1.601
Molar Refractivity: 118.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 21.07
ACD/KOC (pH 5.5): 121.10
ACD/LogD (pH 7.4): -0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 78 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 344.9±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-016  (Modified Grain method)
    Subcooled liquid VP: 1.89E-013 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):  0.187
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.034934 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.43E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.018E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -12.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3643
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8108  (months      )
   Biowin4 (Primary Survey Model) :   2.8050  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2004
   Biowin6 (MITI Non-Linear Model):   0.0195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8461
 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):  2.52E-011 Pa (1.89E-013 mm Hg)
  Log Koa (Koawin est  ): 17.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19E+005 
       Octanol/air (Koa) model:  6.61E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 407.4396 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.901 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.043749 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.307 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.99
      Log Koc:  1.230 

 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 = 3.035 (BCF = 1084)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.847E+011  hours   (7.697E+009 days)
    Half-Life from Model Lake : 2.015E+012  hours   (8.396E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.00927         0.425        1000       
   Water     9.77            1.44e+003    1000       
   Soil      68.8            2.88e+003    1000       
   Sediment  21.4            1.3e+004     0          
     Persistence Time: 2.09e+003 hr

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