ChemSpider 2D Image | 1-(3-Hydroxyphenyl)-2-(2-methoxyethyl)-6,7-dimethyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione | C22H21NO5

1-(3-Hydroxyphenyl)-2-(2-methoxyethyl)-6,7-dimethyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione

  • Molecular FormulaC22H21NO5
  • Average mass379.406 Da
  • Monoisotopic mass379.141968 Da
  • ChemSpider ID580337

More details:

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

[1]Benzopyrano[2,3-c]pyrrole-3,9-dione, 1,2-dihydro-1-(3-hydroxyphenyl)-2-(2-methoxyethyl)-6,7-dimethyl- [ACD/Index Name]
1-(3-Hydroxyphenyl)-2-(2-methoxyethyl)-6,7-dimethyl-1,2-dihydrochromeno[2,3-c]pyrrol-3,9-dion [German] [ACD/IUPAC Name]
1-(3-Hydroxyphenyl)-2-(2-methoxyethyl)-6,7-dimethyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione [ACD/IUPAC Name]
1-(3-Hydroxyphényl)-2-(2-méthoxyéthyl)-6,7-diméthyl-1,2-dihydrochroméno[2,3-c]pyrrole-3,9-dione [French] [ACD/IUPAC Name]
1-(3-hydroxyphenyl)-2-(2-methoxyethyl)-6,7-dimethyl-1H,2H,3H,9H-chromeno[2,3-c]pyrrole-3,9-dione
1-(3-hydroxyphenyl)-2-(2-methoxyethyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
1-(3-hydroxyphenyl)-2-(2-methoxyethyl)-6,7-dimethylchromeno[2,3-c]3-pyrroline-3,9-dione
867137-81-3 [RN]

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

MLS000039667 [DBID]
MLS000115629 [DBID]
SMR000035549 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 636.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 97.4±3.0 kJ/mol
    Flash Point: 338.5±31.5 °C
    Index of Refraction: 1.658
    Molar Refractivity: 102.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.70
    ACD/LogD (pH 5.5): 2.83
    ACD/BCF (pH 5.5): 83.35
    ACD/KOC (pH 5.5): 825.23
    ACD/LogD (pH 7.4): 2.83
    ACD/BCF (pH 7.4): 82.83
    ACD/KOC (pH 7.4): 820.16
    Polar Surface Area: 76 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 63.9±5.0 dyne/cm
    Molar Volume: 277.5±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-013  (Modified Grain method)
    Subcooled liquid VP: 7.51E-011 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):  138.9
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  168.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.247E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -17.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7936
   Biowin2 (Non-Linear Model)     :   0.6772
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1239  (months      )
   Biowin4 (Primary Survey Model) :   3.4536  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3104
   Biowin6 (MITI Non-Linear Model):   0.0739
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4328
 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):  1E-008 Pa (7.51E-011 mm Hg)
  Log Koa (Koawin est  ): 19.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  300 
       Octanol/air (Koa) model:  6.92E+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 = 197.0193 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.651 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   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    :  3493
      Log Koc:  3.543 

 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 = 0.309 (BCF = 2.036)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.231E+015  hours   (2.18E+014 days)
    Half-Life from Model Lake : 5.707E+016  hours   (2.378E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       2.48e-008       1.03         1000       
   Water     16              1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  0.114           1.3e+004     0          
     Persistence Time: 2.28e+003 hr

    Click to predict properties on the Chemicalize site


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