ChemSpider 2D Image | 1-(3,4-Dimethoxybenzyl)-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1,3-dihydro-2H-indol-2-one | C27H27NO7

1-(3,4-Dimethoxybenzyl)-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC27H27NO7
  • Average mass477.506 Da
  • Monoisotopic mass477.178741 Da
  • ChemSpider ID2228702

More details:

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

1-(3,4-Dimethoxybenzyl)-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
1-(3,4-Dimethoxybenzyl)-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
1-(3,4-Diméthoxybenzyl)-3-[2-(3,4-diméthoxyphényl)-2-oxoéthyl]-3-hydroxy-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
2H-Indol-2-one, 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1,3-dihydro-3-hydroxy- [ACD/Index Name]
1-(3,4-Dimethoxy-benzyl)-3-[2-(3,4-dimethoxy-phenyl)-2-oxo-ethyl]-3-hydroxy-1,3-dihydro-indol-2-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 720.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.5±3.0 kJ/mol
Flash Point: 389.6±32.9 °C
Index of Refraction: 1.610
Molar Refractivity: 129.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 86.12
ACD/KOC (pH 5.5): 844.78
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 86.10
ACD/KOC (pH 7.4): 844.63
Polar Surface Area: 95 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 372.8±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-017  (Modified Grain method)
    Subcooled liquid VP: 1.45E-014 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):  9.349
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4272 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.754E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -16.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0809
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6226  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4970  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4620
   Biowin6 (MITI Non-Linear Model):   0.0939
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9998
 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):  1.93E-012 Pa (1.45E-014 mm Hg)
  Log Koa (Koawin est  ): 18.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E+006 
       Octanol/air (Koa) model:  1.12E+006 
   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 =  88.0931 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.457 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  6598
      Log Koc:  3.819 

 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 = 0.288 (BCF = 1.943)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.015E+015  hours   (4.231E+013 days)
    Half-Life from Model Lake : 1.108E+016  hours   (4.615E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       0.000479        2.91         1000       
   Water     14.6            4.32e+003    1000       
   Soil      85.3            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 4.18e+003 hr

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