ChemSpider 2D Image | 2-Allyl-1-(4-hydroxy-3-methoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione | C21H17NO5

2-Allyl-1-(4-hydroxy-3-methoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione

  • Molecular FormulaC21H17NO5
  • Average mass363.363 Da
  • Monoisotopic mass363.110687 Da
  • ChemSpider ID4469932

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-(4-hydroxy-3-methoxyphenyl)-2-(2-propen-1-yl)- [ACD/Index Name]
2-Allyl-1-(4-hydroxy-3-methoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrol-3,9-dion [German] [ACD/IUPAC Name]
2-Allyl-1-(4-hydroxy-3-methoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione [ACD/IUPAC Name]
2-Allyl-1-(4-hydroxy-3-méthoxyphényl)-1,2-dihydrochroméno[2,3-c]pyrrole-3,9-dione [French] [ACD/IUPAC Name]
1-(4-hydroxy-3-methoxyphenyl)-2-(prop-2-en-1-yl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
1-(4-hydroxy-3-methoxyphenyl)-2-(prop-2-en-1-yl)-1H,2H,3H,9H-chromeno[2,3-c]pyrrole-3,9-dione
1-(4-hydroxy-3-methoxyphenyl)-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
1-(4-hydroxy-3-methoxyphenyl)-2-prop-2-enylchromeno[2,3-c]3-pyrroline-3,9-dione
868144-09-6 [RN]
c21h17no5

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

IFLab1_006496 [DBID]
MLS000103549 [DBID]
SMR000018820 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 589.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.3±3.0 kJ/mol
Flash Point: 310.4±30.1 °C
Index of Refraction: 1.682
Molar Refractivity: 97.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.53
ACD/KOC (pH 5.5): 492.59
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.33
ACD/KOC (pH 7.4): 490.15
Polar Surface Area: 76 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 66.9±5.0 dyne/cm
Molar Volume: 257.1±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.12E-013  (Modified Grain method)
    Subcooled liquid VP: 1.67E-010 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):  61.42
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.888 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 :   8.93E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.099E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -16.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1712
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2596  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7006  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4463
   Biowin6 (MITI Non-Linear Model):   0.1864
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5960
 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):  2.23E-008 Pa (1.67E-010 mm Hg)
  Log Koa (Koawin est  ): 18.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  135 
       Octanol/air (Koa) model:  1.2E+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 = 119.3895 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.075 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.887500 E-17 cm3/molecule-sec
      Half-Life =     0.166 Days (at 7E11 mol/cm3)
      Half-Life =      3.993 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    :  9445
      Log Koc:  3.975 

 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 = 0.194 (BCF = 1.562)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  8.93E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.25E+015  hours   (5.207E+013 days)
    Half-Life from Model Lake : 1.363E+016  hours   (5.681E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       6.52e-008       1.4          1000       
   Water     19              900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 1.54e+003 hr




                    

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