ChemSpider 2D Image | 1,3-Dihydro-2H-isoindol-2-yl(2-hydroxy-5-isopropyl-4-methoxyphenyl)methanone | C19H21NO3

1,3-Dihydro-2H-isoindol-2-yl(2-hydroxy-5-isopropyl-4-methoxyphenyl)methanone

  • Molecular FormulaC19H21NO3
  • Average mass311.375 Da
  • Monoisotopic mass311.152130 Da
  • ChemSpider ID10129831

More details:






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

1,3-Dihydro-2H-isoindol-2-yl(2-hydroxy-5-isopropyl-4-methoxyphenyl)methanon [German] [ACD/IUPAC Name]
1,3-Dihydro-2H-isoindol-2-yl(2-hydroxy-5-isopropyl-4-methoxyphenyl)methanone [ACD/IUPAC Name]
1,3-Dihydro-2H-isoindol-2-yl(2-hydroxy-5-isopropyl-4-méthoxyphényl)méthanone [French] [ACD/IUPAC Name]
1,3-Dihydroisoindol-2-Yl-(2-Hydroxy-4-Methoxy-5-Propan-2-Yl-Phenyl)methanone
Methanone, (1,3-dihydro-2H-isoindol-2-yl)[2-hydroxy-4-methoxy-5-(1-methylethyl)phenyl]- [ACD/Index Name]
(1,3-dihydroisoindol-2-yl)-(2-hydroxy-5-isopropyl-4-methoxyphenyl)methanone
912999-21-4 [RN]
XJG

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 530.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 274.4±30.1 °C
Index of Refraction: 1.609
Molar Refractivity: 89.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 878.64
ACD/KOC (pH 5.5): 4450.21
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 701.18
ACD/KOC (pH 7.4): 3551.43
Polar Surface Area: 50 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 259.1±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-009  (Modified Grain method)
    Subcooled liquid VP: 7.31E-008 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):  10.09
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.859 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.76E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.522E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -9.711  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1118
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3803  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6522  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1013
   Biowin6 (MITI Non-Linear Model):   0.0486
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3804
 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):  9.75E-006 Pa (7.31E-008 mm Hg)
  Log Koa (Koawin est  ): 13.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.308 
       Octanol/air (Koa) model:  20.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.1458 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.575 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.425E+004
      Log Koc:  4.385 

 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 = 2.545 (BCF = 350.4)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  4.76E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.17E+008  hours   (9.044E+006 days)
    Half-Life from Model Lake : 2.368E+009  hours   (9.866E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       0.000549        1.15         1000       
   Water     10.7            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  4.12            8.1e+003     0          
     Persistence Time: 1.91e+003 hr




                    

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