ChemSpider 2D Image | 2-[4-(Octyloxy)phenyl]-6,7-dihydro-1H-indeno[6,7,1-def]isoquinoline-1,3(2H)-dione | C28H29NO3

2-[4-(Octyloxy)phenyl]-6,7-dihydro-1H-indeno[6,7,1-def]isoquinoline-1,3(2H)-dione

  • Molecular FormulaC28H29NO3
  • Average mass427.535 Da
  • Monoisotopic mass427.214752 Da
  • ChemSpider ID1503015

More details:

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

1H-Indeno[6,7,1-def]isoquinoline-1,3(2H)-dione, 6,7-dihydro-2-[4-(octyloxy)phenyl]- [ACD/Index Name]
2-[4-(Octyloxy)phenyl]-6,7-dihydro-1H-indeno[6,7,1-def]isochinolin-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[4-(Octyloxy)phényl]-6,7-dihydro-1H-indéno[6,7,1-def]isoquinoléine-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[4-(Octyloxy)phenyl]-6,7-dihydro-1H-indeno[6,7,1-def]isoquinoline-1,3(2H)-dione [ACD/IUPAC Name]
2-(4-(octyloxy)phenyl)-6,7-dihydro-1H-indeno[6,7,1-def]isoquinoline-1,3(2H)-dione
352331-05-6 [RN]
AC1M0D8H
AGN-PC-0KAS3I
AKOS005526848
MCULE-4538602542
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/32362014 [DBID]
ZINC02361044 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 640.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.5±3.0 kJ/mol
    Flash Point: 341.1±31.5 °C
    Index of Refraction: 1.639
    Molar Refractivity: 126.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 7.31
    ACD/LogD (pH 5.5): 7.11
    ACD/BCF (pH 5.5): 147976.00
    ACD/KOC (pH 5.5): 173004.20
    ACD/LogD (pH 7.4): 7.13
    ACD/BCF (pH 7.4): 153206.59
    ACD/KOC (pH 7.4): 179119.48
    Polar Surface Area: 47 Å2
    Polarizability: 50.2±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 351.8±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) =  7.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6E-015  (Modified Grain method)
    Subcooled liquid VP: 4.13E-012 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):  0.000113
       log Kow used: 7.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0356e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.987E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.20  (KowWin est)
  Log Kaw used:  -7.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.513
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8937
   Biowin2 (Non-Linear Model)     :   0.8988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3449  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4400  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0639
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2083
 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):  5.51E-010 Pa (4.13E-012 mm Hg)
  Log Koa (Koawin est  ): 14.513
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.45E+003 
       Octanol/air (Koa) model:  80 
   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 =  55.8421 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.298 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    :  1.392E+005
      Log Koc:  5.144 

 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 = 3.032 (BCF = 1077)
       log Kow used: 7.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.017E+006  hours   (4.239E+004 days)
    Half-Life from Model Lake :  1.11E+007  hours   (4.624E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.0547          4.6          1000       
   Water     1.99            900          1000       
   Soil      30.9            1.8e+003     1000       
   Sediment  67              8.1e+003     0          
     Persistence Time: 3.19e+003 hr

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