ChemSpider 2D Image | pterocellin A | C16H16N2O3

pterocellin A

  • Molecular FormulaC16H16N2O3
  • Average mass284.310 Da
  • Monoisotopic mass284.116089 Da
  • ChemSpider ID8146710

More details:



Featured data source



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

1-Isobutyl-8-methoxypyrido[4,3-b]indolizin-5,7-dion [German] [ACD/IUPAC Name]
1-Isobutyl-8-methoxypyrido[4,3-b]indolizine-5,7-dione [ACD/IUPAC Name]
1-Isobutyl-8-méthoxypyrido[4,3-b]indolizine-5,7-dione [French] [ACD/IUPAC Name]
8-methoxy-1-(2-methylpropyl)pyrido[4,3-b]indolizine-5,7-dione
pterocellin A
Pyrido[4,3-b]indolizine-5,7-dione, 8-methoxy-1-(2-methylpropyl)- [ACD/Index Name]
593235-02-0 [RN]
8-METHOXY-1-(2-METHYLPROPYL)-5H,7H-PYRIDO[4,3-B]INDOLIZINE-5,7-DIONE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 453.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 228.3±28.7 °C
Index of Refraction: 1.618
Molar Refractivity: 76.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.14
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.28
ACD/KOC (pH 5.5): 144.17
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.29
ACD/KOC (pH 7.4): 144.21
Polar Surface Area: 60 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 56.9±5.0 dyne/cm
Molar Volume: 218.5±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.55E-008  (Modified Grain method)
    Subcooled liquid VP: 3.3E-006 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):  242.8
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40309 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.471E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -10.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0267
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9734  (months      )
   Biowin4 (Primary Survey Model) :   3.0081  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0914
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5030
 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):  0.00044 Pa (3.3E-006 mm Hg)
  Log Koa (Koawin est  ): 12.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00682 
       Octanol/air (Koa) model:  1.93 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.198 
       Mackay model           :  0.353 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.4268 E-12 cm3/molecule-sec
      Half-Life =     0.286 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.429 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec
      Half-Life =     1.091 Days (at 7E11 mol/cm3)
      Half-Life =     26.194 Hrs
   Fraction sorbed to airborne particulates (phi): 0.275 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.73
      Log Koc:  1.168 

 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 = 0.078 (BCF = 1.197)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.518E+009  hours   (1.049E+008 days)
    Half-Life from Model Lake : 2.747E+010  hours   (1.145E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       3.54e-006       5.44         1000       
   Water     21.1            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.99e+003 hr




                    

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