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Search term: 13395-02-3 (Found by approved synonym)
ChemSpider 2D Image | ARISTOLACTAM | C17H11NO4

ARISTOLACTAM

  • Molecular FormulaC17H11NO4
  • Average mass293.273 Da
  • Monoisotopic mass293.068817 Da
  • ChemSpider ID87316

More details:

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

1,3-Benzodioxolo[6,5,4-cd]benz[f]indol-5(6H)-one, 8-methoxy- [ACD/Index Name]
13395-02-3 [RN]
8-Methoxy[1,3]benzodioxolo[6,5,4-cd]benzo[f]indol-5(6H)-on [German] [ACD/IUPAC Name]
8-Methoxy[1,3]benzodioxolo[6,5,4-cd]benzo[f]indol-5(6H)-one [ACD/IUPAC Name]
8-Méthoxy[1,3]benzodioxolo[6,5,4-cd]benzo[f]indol-5(6H)-one [French] [ACD/IUPAC Name]
8-methoxy-[1,3]dioxolo[4',5':4,5]benzo[1,2,3-cd]benzo[f]indol-5(6H)-one
ARISTOLACTAM
Aristololactam
[13395-02-3] [RN]
4-27-00-06628 [Beilstein]
More...

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

BRN 0307971 [DBID]
CCRIS 1545 [DBID]
NSC 87406 [DBID]
NSC87406 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 463.9±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.5±3.0 kJ/mol
    Flash Point: 234.4±25.7 °C
    Index of Refraction: 1.763
    Molar Refractivity: 81.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 2.82
    ACD/BCF (pH 5.5): 81.83
    ACD/KOC (pH 5.5): 814.47
    ACD/LogD (pH 7.4): 2.82
    ACD/BCF (pH 7.4): 81.83
    ACD/KOC (pH 7.4): 814.47
    Polar Surface Area: 57 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 66.6±3.0 dyne/cm
    Molar Volume: 196.7±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.48E-011  (Modified Grain method)
    Subcooled liquid VP: 9.36E-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):  1.226
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.071465 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.354E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -12.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2138
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3225  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8614  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6132
   Biowin6 (MITI Non-Linear Model):   0.4426
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1255
 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):  1.25E-006 Pa (9.36E-009 mm Hg)
  Log Koa (Koawin est  ): 16.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4 
       Octanol/air (Koa) model:  4.46E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.0174 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7355
      Log Koc:  3.867 

 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 = 1.942 (BCF = 87.43)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.762E+011  hours   (1.151E+010 days)
    Half-Life from Model Lake : 3.013E+012  hours   (1.256E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       3.75e-006       1.26         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.72            8.1e+003     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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