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Search term: PVGCABHUJKHXIP (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2,3,5-Trimethyl-7H-furo[2,3-b]pyrano[3,2-e]pyridin-7-one | C13H11NO3

2,3,5-Trimethyl-7H-furo[2,3-b]pyrano[3,2-e]pyridin-7-one

  • Molecular FormulaC13H11NO3
  • Average mass229.231 Da
  • Monoisotopic mass229.073898 Da
  • ChemSpider ID114417

More details:

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

2,3,5-Trimethyl-7H-furo[2,3-b]pyrano[3,2-e]pyridin-7-on [German] [ACD/IUPAC Name]
2,3,5-Trimethyl-7H-furo[2,3-b]pyrano[3,2-e]pyridin-7-one [ACD/IUPAC Name]
2,3,5-Triméthyl-7H-furo[2,3-b]pyrano[3,2-e]pyridin-7-one [French] [ACD/IUPAC Name]
7H-Furo[2,3-b]pyrano[3,2-e]pyridin-7-one, 2,3,5-trimethyl- [ACD/Index Name]
120482-97-5 [RN]
2,3,5-Trimethyl-7H-furo(2,3-b)pyrano(3,2-e)pyridin-7-one
4,4',5'-TMAP
4,4',5'-Trimethylazapsoralen
7H-Furo(2,3-b)pyrano(3,2-e)pyridin-7-one, 2,3,5-trimethyl-

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

BRN 4872615 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 420.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 208.3±27.3 °C
Index of Refraction: 1.619
Molar Refractivity: 62.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.34
ACD/KOC (pH 5.5): 368.45
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.17
ACD/KOC (pH 7.4): 379.64
Polar Surface Area: 52 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 177.8±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-006  (Modified Grain method)
    Subcooled liquid VP: 1.61E-005 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):  159.9
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1617.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.037E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -7.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9219
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6831  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6089  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4716
   Biowin6 (MITI Non-Linear Model):   0.2966
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0159
 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):  0.00215 Pa (1.61E-005 mm Hg)
  Log Koa (Koawin est  ): 9.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0014 
       Octanol/air (Koa) model:  0.00166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0481 
       Mackay model           :  0.101 
       Octanol/air (Koa) model:  0.117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.4992 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.999 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0743 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3976
      Log Koc:  3.599 

 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 = 1.359 (BCF = 22.85)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.245E+005  hours   (2.186E+004 days)
    Half-Life from Model Lake : 5.722E+006  hours   (2.384E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       0.011           1            1000       
   Water     16.2            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.183           8.1e+003     0          
     Persistence Time: 1.46e+003 hr

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