ChemSpider 2D Image | (3E)-3-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzylidene]-1-methoxy-2-pyrrolidinone | C20H29NO3

(3E)-3-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzylidene]-1-methoxy-2-pyrrolidinone

  • Molecular FormulaC20H29NO3
  • Average mass331.449 Da
  • Monoisotopic mass331.214752 Da
  • ChemSpider ID4942655
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-3-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzyliden]-1-methoxy-2-pyrrolidinon [German] [ACD/IUPAC Name]
(3E)-3-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzylidene]-1-methoxy-2-pyrrolidinone [ACD/IUPAC Name]
(3E)-3-[4-Hydroxy-3,5-bis(2-méthyl-2-propanyl)benzylidène]-1-méthoxy-2-pyrrolidinone [French] [ACD/IUPAC Name]
2-Pyrrolidinone, 3-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methylene]-1-methoxy-, (3E)- [ACD/Index Name]
(3E)-3-(3,5-di-tert-butyl-4-hydroxybenzylidene)-1-methoxypyrrolidin-2-one
107746-52-1 [RN]
2-Pyrrolidinone, 3-((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)methylene)-1-methoxy-
3-((3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl)methylene)-1-methoxy-2-pyrrolidinone
3-(3,5-Di-tert-butyl-4-hydroxy-benzylidene)-1-methoxy-pyrrolidin-2-one
3-[1-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-meth-(E)-ylidene]-1-methoxy-pyrrolidin-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

E 5110 [DBID]
E-5110 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 409.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 201.2±31.5 °C
Index of Refraction: 1.556
Molar Refractivity: 96.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1566.84
ACD/KOC (pH 5.5): 6739.02
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1566.68
ACD/KOC (pH 7.4): 6738.33
Polar Surface Area: 50 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 44.5±5.0 dyne/cm
Molar Volume: 300.0±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-009  (Modified Grain method)
    Subcooled liquid VP: 6.69E-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):  3.204
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.108 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.661E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -11.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3377
   Biowin2 (Non-Linear Model)     :   0.0143
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0988  (months      )
   Biowin4 (Primary Survey Model) :   3.1023  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0095
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8131
 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):  8.92E-006 Pa (6.69E-008 mm Hg)
  Log Koa (Koawin est  ): 15.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.336 
       Octanol/air (Koa) model:  1.54E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.924 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.4584 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.273 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.225E+005
      Log Koc:  5.509 

 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 = 2.437 (BCF = 273.2)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.988E+009  hours   (2.495E+008 days)
    Half-Life from Model Lake : 6.533E+010  hours   (2.722E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       1.37e-005       1.4          1000       
   Water     7.29            1.44e+003    1000       
   Soil      82.3            2.88e+003    1000       
   Sediment  10.4            1.3e+004     0          
     Persistence Time: 3.19e+003 hr




                    

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