ChemSpider 2D Image | 2-(3-Methoxypropyl)-N-(4'-nitro-4-biphenylyl)-1,3-dioxo-5-isoindolinecarboxamide | C25H21N3O6

2-(3-Methoxypropyl)-N-(4'-nitro-4-biphenylyl)-1,3-dioxo-5-isoindolinecarboxamide

  • Molecular FormulaC25H21N3O6
  • Average mass459.451 Da
  • Monoisotopic mass459.143036 Da
  • ChemSpider ID1632302

More details:

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

1H-Isoindole-5-carboxamide, 2,3-dihydro-2-(3-methoxypropyl)-N-(4'-nitro[1,1'-biphenyl]-4-yl)-1,3-dioxo- [ACD/Index Name]
2-(3-Methoxypropyl)-N-(4'-nitro-4-biphenylyl)-1,3-dioxo-5-isoindolincarboxamid [German] [ACD/IUPAC Name]
2-(3-Methoxypropyl)-N-(4'-nitro-4-biphenylyl)-1,3-dioxo-5-isoindolinecarboxamide [ACD/IUPAC Name]
2-(3-Méthoxypropyl)-N-(4'-nitro-4-biphénylyl)-1,3-dioxo-5-isoindolinecarboxamide [French] [ACD/IUPAC Name]
2-(3-Methoxypropyl)-N-(4'-nitrobiphenyl-4-yl)-1,3-dioxoisoindoline-5-carboxamide
2-(3-methoxypropyl)-N-{4'-nitro-[1,1'-biphenyl]-4-yl}-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide
2-(3-methoxypropyl)-N-{4'-nitro-[1,1'-biphenyl]-4-yl}-1,3-dioxoisoindole-5-carboxamide
2-(3-Methoxy-propyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid (4'-nitro-biphenyl-4-yl)-amide
2-(3-methoxypropyl)-N-(4'-nitrobiphenyl-4-yl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 602.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 318.1±31.5 °C
Index of Refraction: 1.659
Molar Refractivity: 123.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 480.32
ACD/KOC (pH 5.5): 2890.98
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 480.32
ACD/KOC (pH 7.4): 2890.95
Polar Surface Area: 122 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 62.8±3.0 dyne/cm
Molar Volume: 335.5±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  764.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  336.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.83E-019  (Modified Grain method)
    Subcooled liquid VP: 3.01E-015 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):  0.1973
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027757 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.706E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -17.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0866
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9513  (months      )
   Biowin4 (Primary Survey Model) :   3.2722  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4752
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2544
 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):  4.01E-013 Pa (3.01E-015 mm Hg)
  Log Koa (Koawin est  ): 21.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.48E+006 
       Octanol/air (Koa) model:  1.93E+009 
   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 =  40.4910 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.170 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    :  1.374E+004
      Log Koc:  4.138 

 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 = 2.391 (BCF = 246)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.946E+016  hours   (1.644E+015 days)
    Half-Life from Model Lake : 4.305E+017  hours   (1.794E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.000126        6.34         1000       
   Water     8.48            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.61            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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