ChemSpider 2D Image | angustine | C20H15N3O

angustine

  • Molecular FormulaC20H15N3O
  • Average mass313.353 Da
  • Monoisotopic mass313.121521 Da
  • ChemSpider ID390547

More details:

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

1-Vinyl-8,13-dihydroindolo[2',3':3,4]pyrido[1,2-b][2,7]naphthyridin-5(7H)-on [German] [ACD/IUPAC Name]
1-Vinyl-8,13-dihydroindolo[2',3':3,4]pyrido[1,2-b][2,7]naphthyridin-5(7H)-one [ACD/IUPAC Name]
1-Vinyl-8,13-dihydroindolo[2',3':3,4]pyrido[1,2-b][2,7]naphtyridin-5(7H)-one [French] [ACD/IUPAC Name]
40041-96-1 [RN]
angustine
Indolo(2',3':3,4)pyrido(1,2-b)(2,7)naphthyridin-5(7H)-one, 1-ethenyl-8,13-dihydro-
Indolo[2',3':3,4]pyrido[1,2-b][2,7]naphthyridin-5(7H)-one, 1-ethenyl-8,13-dihydro- [ACD/Index Name]
3,14-Dihydroangustine

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

C09032 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 648.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.6±3.0 kJ/mol
Flash Point: 345.8±31.5 °C
Index of Refraction: 1.765
Molar Refractivity: 92.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 335.05
ACD/KOC (pH 5.5): 2231.36
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 336.42
ACD/KOC (pH 7.4): 2240.50
Polar Surface Area: 49 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 75.7±5.0 dyne/cm
Molar Volume: 223.7±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8E-011  (Modified Grain method)
    Subcooled liquid VP: 7.6E-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):  32.73
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.766 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.14E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.307E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -15.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7086
   Biowin2 (Non-Linear Model)     :   0.5472
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1635  (months      )
   Biowin4 (Primary Survey Model) :   3.5138  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0889
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1992
 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):  1.01E-006 Pa (7.6E-009 mm Hg)
  Log Koa (Koawin est  ): 18.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.96 
       Octanol/air (Koa) model:  5.47E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 290.4368 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.516 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.299999 E-17 cm3/molecule-sec
      Half-Life =     0.042 Days (at 7E11 mol/cm3)
      Half-Life =      1.007 Hrs
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.729E+005
      Log Koc:  5.436 

 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 = 1.550 (BCF = 35.51)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  9.14E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.134E+014  hours   (4.725E+012 days)
    Half-Life from Model Lake : 1.237E+015  hours   (5.154E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       8.13e-009       0.471        1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.231           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

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