ChemSpider 2D Image | (2R)-2,6-Dihydroxy-5-[(1E)-1-propen-1-yl]-1,2-dihydropyrano[3,2-b]pyrrole-3,7-dione | C10H9NO5

(2R)-2,6-Dihydroxy-5-[(1E)-1-propen-1-yl]-1,2-dihydropyrano[3,2-b]pyrrole-3,7-dione

  • Molecular FormulaC10H9NO5
  • Average mass223.182 Da
  • Monoisotopic mass223.048065 Da
  • ChemSpider ID9553989
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-2,6-Dihydroxy-5-[(1E)-1-propen-1-yl]-1,2-dihydropyrano[3,2-b]pyrrol-3,7-dion [German] [ACD/IUPAC Name]
(2R)-2,6-Dihydroxy-5-[(1E)-1-propen-1-yl]-1,2-dihydropyrano[3,2-b]pyrrole-3,7-dione [ACD/IUPAC Name]
(2R)-2,6-Dihydroxy-5-[(1E)-1-propén-1-yl]-1,2-dihydropyrano[3,2-b]pyrrole-3,7-dione [French] [ACD/IUPAC Name]
Pyrano[3,2-b]pyrrole-3,7-dione, 1,2-dihydro-2,6-dihydroxy-5-[(1E)-1-propen-1-yl]-, (2R)- [ACD/Index Name]
(R,E)-2,6-dihydroxy-5-(prop-1-en-1-yl)-1,2-dihydropyrano[3,2-b]pyrrole-3,7-dione
773855-65-5 [RN]
pyranonigrin A

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

Density: 1.6±0.1 g/cm3
Boiling Point: 556.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.3±6.0 kJ/mol
Flash Point: 290.3±30.1 °C
Index of Refraction: 1.663
Molar Refractivity: 51.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.93
ACD/LogD (pH 5.5): -1.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.12
ACD/LogD (pH 7.4): -1.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.72
Polar Surface Area: 96 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 74.3±5.0 dyne/cm
Molar Volume: 139.8±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-010  (Modified Grain method)
    Subcooled liquid VP: 7.18E-009 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):  1747
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8227.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.81E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.824E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -3.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7789
   Biowin2 (Non-Linear Model)     :   0.2404
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9967  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7737  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6659
   Biowin6 (MITI Non-Linear Model):   0.3347
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0507
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.57E-007 Pa (7.18E-009 mm Hg)
  Log Koa (Koawin est  ): 5.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.13 
       Octanol/air (Koa) model:  3.94E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  3.16E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.5166 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.440000 E-17 cm3/molecule-sec
      Half-Life =     0.211 Days (at 7E11 mol/cm3)
      Half-Life =      5.056 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.452 (BCF = 2.83)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.81E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      183.4  hours   (7.64 days)
    Half-Life from Model Lake :       2126  hours   (88.57 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                0.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.132           1            1000       
   Water     38.2            360          1000       
   Soil      61.6            720          1000       
   Sediment  0.0907          3.24e+003    0          
     Persistence Time: 379 hr




                    

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