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ChemSpider 2D Image | 3-(4-Isopropylphenyl)-N-[2-(4-methoxyphenyl)ethyl]-N,2,2,4,6,7-hexamethyl-2,3-dihydro-1-benzofuran-5-amine | C32H41NO2

3-(4-Isopropylphenyl)-N-[2-(4-methoxyphenyl)ethyl]-N,2,2,4,6,7-hexamethyl-2,3-dihydro-1-benzofuran-5-amine

  • Molecular FormulaC32H41NO2
  • Average mass471.673 Da
  • Monoisotopic mass471.313721 Da
  • ChemSpider ID8474452

More details:

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

3-(4-Isopropylphenyl)-N-[2-(4-methoxyphenyl)ethyl]-N,2,2,4,6,7-hexamethyl-2,3-dihydro-1-benzofuran-5-amin [German] [ACD/IUPAC Name]
3-(4-Isopropylphenyl)-N-[2-(4-methoxyphenyl)ethyl]-N,2,2,4,6,7-hexamethyl-2,3-dihydro-1-benzofuran-5-amine [ACD/IUPAC Name]
3-(4-Isopropylphényl)-N-[2-(4-méthoxyphényl)éthyl]-N,2,2,4,6,7-hexaméthyl-2,3-dihydro-1-benzofuran-5-amine [French] [ACD/IUPAC Name]
5-Benzofuranamine, 2,3-dihydro-N-[2-(4-methoxyphenyl)ethyl]-N,2,2,4,6,7-hexamethyl-3-[4-(1-methylethyl)phenyl]- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 582.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 155.7±18.7 °C
Index of Refraction: 1.571
Molar Refractivity: 148.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 8.68
ACD/LogD (pH 5.5): 5.78
ACD/BCF (pH 5.5): 4674.20
ACD/KOC (pH 5.5): 3850.52
ACD/LogD (pH 7.4): 7.33
ACD/BCF (pH 7.4): 166569.97
ACD/KOC (pH 7.4): 137217.25
Polar Surface Area: 22 Å2
Polarizability: 58.7±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 450.3±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) =  10.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-011  (Modified Grain method)
    Subcooled liquid VP: 2.51E-009 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):  2.818e-006
       log Kow used: 10.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0795e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.304E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.05  (KowWin est)
  Log Kaw used:  -6.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.674
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7256
   Biowin2 (Non-Linear Model)     :   0.5803
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1245  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4688  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1511
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8317
 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):  3.35E-007 Pa (2.51E-009 mm Hg)
  Log Koa (Koawin est  ): 16.674
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96 
       Octanol/air (Koa) model:  1.16E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.9074 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.578 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.286E+007
      Log Koc:  7.109 

 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 = 0.626 (BCF = 4.231)
       log Kow used: 10.05 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.189E+005  hours   (9119 days)
    Half-Life from Model Lake : 2.388E+006  hours   (9.949E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00482         1.16         1000       
   Water     0.741           4.32e+003    1000       
   Soil      40              8.64e+003    1000       
   Sediment  59.2            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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