ChemSpider 2D Image | 1-Hydroxy-3-isobutyl-4-[4-(3-methyl-but-2-enyloxy)-phenyl]-pyrrole-2,5-dione | C19H23NO4

1-Hydroxy-3-isobutyl-4-[4-(3-methyl-but-2-enyloxy)-phenyl]-pyrrole-2,5-dione

  • Molecular FormulaC19H23NO4
  • Average mass329.390 Da
  • Monoisotopic mass329.162720 Da
  • ChemSpider ID556974

More details:






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

1H-Pyrrole-2,5-dione, 1-hydroxy-3-[4-[(3-methyl-2-buten-1-yl)oxy]phenyl]-4-(2-methylpropyl)- [ACD/Index Name]
1H-pyrrole-2,5-dione, 1-hydroxy-3-[4-[(3-methyl-2-butenyl)oxy]phenyl]-4-(2-methylpropyl)-
1-Hydroxy-3-isobutyl-4-[4-(3-methyl-but-2-enyloxy)-phenyl]-pyrrole-2,5-dione
1-Hydroxy-3-isobutyl-4-{4-[(3-methyl-2-buten-1-yl)oxy]phenyl}-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
1-Hydroxy-3-isobutyl-4-{4-[(3-methyl-2-buten-1-yl)oxy]phenyl}-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
1-Hydroxy-3-isobutyl-4-{4-[(3-méthyl-2-butén-1-yl)oxy]phényl}-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
1-Hydroxy-3-isobutyl-4-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-1H-pyrrole-2,5-dione
1-hydroxy-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-4-(2-methylpropyl)-1H-pyrrole-2,5-dione
3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]-1H-pyrrol-1-ol-2,5-dione
656830-26-1 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 492.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 251.7±31.5 °C
Index of Refraction: 1.574
Molar Refractivity: 91.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 260.25
ACD/KOC (pH 5.5): 1789.67
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 22.62
ACD/KOC (pH 7.4): 155.57
Polar Surface Area: 67 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 277.6±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68E-014  (Modified Grain method)
    Subcooled liquid VP: 6.67E-012 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):  1.706
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.466 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.349E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -10.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7226
   Biowin2 (Non-Linear Model)     :   0.6410
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4131  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4496  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0163
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1267
 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):  8.89E-010 Pa (6.67E-012 mm Hg)
  Log Koa (Koawin est  ): 15.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.37E+003 
       Octanol/air (Koa) model:  309 
   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 = 145.4311 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.883 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    56.650002 E-17 cm3/molecule-sec
      Half-Life =     0.020 Days (at 7E11 mol/cm3)
      Half-Life =     29.130 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.346E+004
      Log Koc:  4.370 

 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 = 2.621 (BCF = 418.3)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.677E+009  hours   (1.115E+008 days)
    Half-Life from Model Lake :  2.92E+010  hours   (1.217E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       0.0152          0.381        1000       
   Water     15.9            900          1000       
   Soil      76.4            1.8e+003     1000       
   Sediment  7.7             8.1e+003     0          
     Persistence Time: 1.16e+003 hr




                    

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