ChemSpider 2D Image | neoamphimedine | C19H11N3O2

neoamphimedine

  • Molecular FormulaC19H11N3O2
  • Average mass313.310 Da
  • Monoisotopic mass313.085114 Da
  • ChemSpider ID8216823

More details:

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Natural Product Updates

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

10-Methyl-8H-benzo[b]pyrido[4,3,2-de][1,8]phenanthrolin-8,9(10H)-dion [German] [ACD/IUPAC Name]
10-Methyl-8H-benzo[b]pyrido[4,3,2-de][1,8]phenanthroline-8,9(10H)-dione [ACD/IUPAC Name]
10-Méthyl-8H-benzo[b]pyrido[4,3,2-de][1,8]phénanthroline-8,9(10H)-dione [French] [ACD/IUPAC Name]
8H-Benzo[b]pyrido[4,3,2-de][1,8]phenanthroline-8,9(10H)-dione, 10-methyl- [ACD/Index Name]
neoamphimedine
neo-Amphimedine
neoamphimidine

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

Density: 1.5±0.1 g/cm3
Boiling Point: 694.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.7±3.0 kJ/mol
Flash Point: 373.5±31.5 °C
Index of Refraction: 1.812
Molar Refractivity: 89.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.06
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.81
ACD/KOC (pH 5.5): 203.82
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.81
ACD/KOC (pH 7.4): 203.82
Polar Surface Area: 63 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 85.8±5.0 dyne/cm
Molar Volume: 206.5±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-011  (Modified Grain method)
    Subcooled liquid VP: 3.06E-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):  6.517
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  284.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.93E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.208E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -18.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8154
   Biowin2 (Non-Linear Model)     :   0.6895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4301  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5789  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0865
   Biowin6 (MITI Non-Linear Model):   0.0179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9229
 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):  4.08E-007 Pa (3.06E-009 mm Hg)
  Log Koa (Koawin est  ): 20.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.35 
       Octanol/air (Koa) model:  2.39E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.8331 E-12 cm3/molecule-sec
      Half-Life =     0.298 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.582 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.720000 E-17 cm3/molecule-sec
      Half-Life =     0.118 Days (at 7E11 mol/cm3)
      Half-Life =      2.830 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.299E+004
      Log Koc:  4.518 

 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 = 0.342 (BCF = 2.196)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  6.93E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.495E+017  hours   (6.231E+015 days)
    Half-Life from Model Lake : 1.631E+018  hours   (6.798E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       2.57e-011       2.03         1000       
   Water     16.6            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  0.123           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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