ChemSpider 2D Image | JTE 7-31 | C22H28N2O3

JTE 7-31

  • Molecular FormulaC22H28N2O3
  • Average mass368.469 Da
  • Monoisotopic mass368.209991 Da
  • ChemSpider ID13767708

More details:






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

194358-72-0 [RN]
1H-Isoindol-1-one, 2,3-dihydro-2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-(pentylamino)- [ACD/Index Name]
2-[2-(4-Hydroxyphenyl)ethyl]-5-methoxy-4-(pentylamino)-1-isoindolinon [German] [ACD/IUPAC Name]
2-[2-(4-Hydroxyphenyl)ethyl]-5-methoxy-4-(pentylamino)-1-isoindolinone [ACD/IUPAC Name]
2-[2-(4-Hydroxyphényl)éthyl]-5-méthoxy-4-(pentylamino)-1-isoindolinone [French] [ACD/IUPAC Name]
2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-(pentylamino)-2,3-dihydro-1H-isoindol-1-one
2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentylamino-2,3-dihydroindol-1-one
7MV5OX2NX0
JTE 7-31 [Wiki]
JTE-7-31
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 604.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.2±3.0 kJ/mol
Flash Point: 319.2±31.5 °C
Index of Refraction: 1.608
Molar Refractivity: 108.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 4.46
ACD/BCF (pH 5.5): 1414.92
ACD/KOC (pH 5.5): 6138.43
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1514.37
ACD/KOC (pH 7.4): 6569.88
Polar Surface Area: 62 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 312.3±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-012  (Modified Grain method)
    Subcooled liquid VP: 4.63E-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):  6.125
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.22E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.454E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -15.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9593
   Biowin2 (Non-Linear Model)     :   0.9843
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4175  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7305  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0301
   Biowin6 (MITI Non-Linear Model):   0.0183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7995
 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):  6.17E-008 Pa (4.63E-010 mm Hg)
  Log Koa (Koawin est  ): 19.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  48.6 
       Octanol/air (Koa) model:  1.14E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.5119 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.805 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.117E+004
      Log Koc:  4.615 

 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 = 2.431 (BCF = 269.9)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  6.22E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.807E+014  hours   (7.529E+012 days)
    Half-Life from Model Lake : 1.971E+015  hours   (8.213E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       1.29e-007       1.61         1000       
   Water     10.8            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  3.01            8.1e+003     0          
     Persistence Time: 1.9e+003 hr




                    

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