ChemSpider 2D Image | MFCD01046584 | C30H39NO4

MFCD01046584

  • Molecular FormulaC30H39NO4
  • Average mass477.635 Da
  • Monoisotopic mass477.287903 Da
  • ChemSpider ID2694998

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

1,3-DIOXO-2-PHENYL-2,3-DIHYDRO-1H-ISOINDOLE-5-CARBOXYLIC ACID PENTADECYL ESTER
1,3-Dioxo-2-phényl-5-isoindolinecarboxylate de pentadécyle [French] [ACD/IUPAC Name]
1H-Isoindole-5-carboxylic acid, 2,3-dihydro-1,3-dioxo-2-phenyl-, pentadecyl ester [ACD/Index Name]
MFCD01046584
Pentadecyl 1,3-dioxo-2-phenyl-5-isoindolinecarboxylate [ACD/IUPAC Name]
Pentadecyl 1,3-dioxo-2-phenylisoindoline-5-carboxylate
Pentadecyl-1,3-dioxo-2-phenyl-5-isoindolincarboxylat [German] [ACD/IUPAC Name]
351998-31-7 [RN]
AC1MQJDO
AGN-PC-0KUNIJ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/11424050 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 608.1±57.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.4±3.0 kJ/mol
    Flash Point: 321.6±32.1 °C
    Index of Refraction: 1.550
    Molar Refractivity: 138.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 17
    #Rule of 5 Violations: 1
    ACD/LogP: 9.82
    ACD/LogD (pH 5.5): 9.61
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 4026843.25
    ACD/LogD (pH 7.4): 9.61
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 4026843.25
    Polar Surface Area: 64 Å2
    Polarizability: 55.0±0.5 10-24cm3
    Surface Tension: 44.9±3.0 dyne/cm
    Molar Volume: 435.8±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) =  8.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-015  (Modified Grain method)
    Subcooled liquid VP: 2.45E-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):  3.571e-005
       log Kow used: 8.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7765e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.579E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.72  (KowWin est)
  Log Kaw used:  -6.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9308
   Biowin2 (Non-Linear Model)     :   0.9811
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6042  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6615  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3928
   Biowin6 (MITI Non-Linear Model):   0.1390
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4292
 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):  3.27E-010 Pa (2.45E-012 mm Hg)
  Log Koa (Koawin est  ): 14.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.18E+003 
       Octanol/air (Koa) model:  176 
   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 =  32.7695 E-12 cm3/molecule-sec
      Half-Life =     0.326 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.917 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    :  1.761E+005
      Log Koc:  5.246 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.421E-001  L/mol-sec
  Kb Half-Life at pH 8:      18.146  days   
  Kb Half-Life at pH 7:     181.461  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.957 (BCF = 9.049)
       log Kow used: 8.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.149E+004  hours   (2979 days)
    Half-Life from Model Lake :   7.8E+005  hours   (3.25E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0779          7.83         1000       
   Water     1.81            900          1000       
   Soil      31.5            1.8e+003     1000       
   Sediment  66.6            8.1e+003     0          
     Persistence Time: 3.33e+003 hr

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