ChemSpider 2D Image | 5-Butyl-3-(2-hydroxy-4-methoxyphenyl)-1-isobutyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid | C22H30N2O6

5-Butyl-3-(2-hydroxy-4-methoxyphenyl)-1-isobutyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid

  • Molecular FormulaC22H30N2O6
  • Average mass418.483 Da
  • Monoisotopic mass418.210388 Da
  • ChemSpider ID3483278

More details:

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

5-Butyl-3-(2-hydroxy-4-methoxyphenyl)-1-isobutyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrol-1-carbonsäure [German] [ACD/IUPAC Name]
5-Butyl-3-(2-hydroxy-4-methoxyphenyl)-1-isobutyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid [ACD/IUPAC Name]
Acide 5-butyl-3-(2-hydroxy-4-méthoxyphényl)-1-isobutyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylique [French] [ACD/IUPAC Name]
Pyrrolo[3,4-c]pyrrole-1-carboxylic acid, 5-butyloctahydro-3-(2-hydroxy-4-methoxyphenyl)-1-(2-methylpropyl)-4,6-dioxo- [ACD/Index Name]
5-butyl-3-(2-hydroxy-4-methoxyphenyl)-1-(2-methylpropyl)-4,6-dioxo-1,2,3,5,3a,6a-hexahydro-2,5-diazapentalenecarboxylic acid
5-butyl-3-(2-hydroxy-4-methoxyphenyl)-1-(2-methylpropyl)-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid

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

A2987/0125810 [DBID]
MLS000120631 [DBID]
SMR000097476 [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: 590.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.7±3.0 kJ/mol
Flash Point: 311.0±30.1 °C
Index of Refraction: 1.551
Molar Refractivity: 109.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.08
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.08
Polar Surface Area: 116 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 341.9±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) =  -0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  685.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  333.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.59E-018  (Modified Grain method)
    Subcooled liquid VP: 2.1E-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):  4.003
       log Kow used: -0.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.636 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Imides-acid
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.065E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.04  (KowWin est)
  Log Kaw used:  -18.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9471
   Biowin2 (Non-Linear Model)     :   0.8906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7479  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9052  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1971
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2524
 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):  2.8E-012 Pa (2.1E-014 mm Hg)
  Log Koa (Koawin est  ): 18.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E+006 
       Octanol/air (Koa) model:  1.39E+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 = 341.8133 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.530 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5888
      Log Koc:  3.770 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.04E+017  hours   (1.267E+016 days)
    Half-Life from Model Lake : 3.316E+018  hours   (1.382E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.58e-006       0.751        1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 981 hr

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