ChemSpider 2D Image | 6-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)hexanoic acid | C18H17NO4

6-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)hexanoic acid

  • Molecular FormulaC18H17NO4
  • Average mass311.332 Da
  • Monoisotopic mass311.115753 Da
  • ChemSpider ID2066770

More details:

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

1H-Benz[de]isoquinoline-2(3H)-hexanoic acid, 1,3-dioxo- [ACD/Index Name]
202805-07-0 [RN]
6-(1,3-Dioxo-1H-benzo[de]isochinolin-2(3H)-yl)hexansäure [German] [ACD/IUPAC Name]
6-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)hexanoic acid [ACD/IUPAC Name]
Acide 6-(1,3-dioxo-1H-benzo[de]isoquinoléin-2(3H)-yl)hexanoïque [French] [ACD/IUPAC Name]
[202805-07-0] [RN]
6-(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-hexanoic acid
6-(1,3-dioxo-1h-benzo[de]isoquinolin-2(3h)-yl)hexanoicacid
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoic acid
6-{2,4-Dioxo-3-azatricyclo[7.3.1.0 {5,13}]trideca- 1(13),5,7,9,11-pentaen-3-yl}hexanoic acid
More...

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

BAS 00556519 [DBID]
CBDivE_005907 [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: 544.1±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.6±3.0 kJ/mol
    Flash Point: 282.9±25.4 °C
    Index of Refraction: 1.643
    Molar Refractivity: 84.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.74
    ACD/LogD (pH 5.5): 1.59
    ACD/BCF (pH 5.5): 6.04
    ACD/KOC (pH 5.5): 73.53
    ACD/LogD (pH 7.4): -0.21
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.17
    Polar Surface Area: 75 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 61.0±3.0 dyne/cm
    Molar Volume: 234.9±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-012  (Modified Grain method)
    Subcooled liquid VP: 4.04E-010 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):  0.9769
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7429 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.06E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.751E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -11.684  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6720
   Biowin2 (Non-Linear Model)     :   0.3166
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8758  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7841  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2635
   Biowin6 (MITI Non-Linear Model):   0.0788
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5802
 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):  5.39E-008 Pa (4.04E-010 mm Hg)
  Log Koa (Koawin est  ): 15.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  55.7 
       Octanol/air (Koa) model:  312 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.6305 E-12 cm3/molecule-sec
      Half-Life =     0.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.817 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  176.2
      Log Koc:  2.246 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.06E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.042E+010  hours   (8.507E+008 days)
    Half-Life from Model Lake : 2.227E+011  hours   (9.28E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       0.00319         7.63         1000       
   Water     16.3            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.614           3.24e+003    0          
     Persistence Time: 781 hr

    Click to predict properties on the Chemicalize site


    Advertisement