ChemSpider 2D Image | 3-(4-Isopropoxyphenyl)-4-methyl-N-(3-methyl-3-phenylpentyl)pentanamide | C27H39NO2

3-(4-Isopropoxyphenyl)-4-methyl-N-(3-methyl-3-phenylpentyl)pentanamide

  • Molecular FormulaC27H39NO2
  • Average mass409.604 Da
  • Monoisotopic mass409.298065 Da
  • ChemSpider ID3013345

More details:






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

3-(4-Isopropoxyphenyl)-4-methyl-N-(3-methyl-3-phenylpentyl)pentanamid [German] [ACD/IUPAC Name]
3-(4-Isopropoxyphenyl)-4-methyl-N-(3-methyl-3-phenylpentyl)pentanamide [ACD/IUPAC Name]
3-(4-Isopropoxyphényl)-4-méthyl-N-(3-méthyl-3-phénylpentyl)pentanamide [French] [ACD/IUPAC Name]
Benzenepropanamide, 4-(1-methylethoxy)-β-(1-methylethyl)-N-(3-methyl-3-phenylpentyl)- [ACD/Index Name]
(3R)-4-methyl-N-[(3S)-3-methyl-3-phenylpentyl]-3-(4-propan-2-yloxyphenyl)pentanamide
(3S)-4-methyl-N-[(3R)-3-methyl-3-phenylpentyl]-3-[4-(propan-2-yloxy)phenyl]pentanamide
4-methyl-N-(3-methyl-3-phenylpentyl)-3-(4-propan-2-yloxyphenyl)pentanamide
578754-72-0 [RN]
AC1MX64X
AGN-PC-0KAUSH
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 564.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 295.0±30.1 °C
Index of Refraction: 1.520
Molar Refractivity: 125.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.95
ACD/LogD (pH 5.5): 6.61
ACD/BCF (pH 5.5): 62595.02
ACD/KOC (pH 5.5): 94393.94
ACD/LogD (pH 7.4): 6.61
ACD/BCF (pH 7.4): 62595.09
ACD/KOC (pH 7.4): 94394.05
Polar Surface Area: 38 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 413.3±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) =  7.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.48E-011  (Modified Grain method)
    Subcooled liquid VP: 8.33E-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):  0.0005066
       log Kow used: 7.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011787 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.894E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.87  (KowWin est)
  Log Kaw used:  -8.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8934
   Biowin2 (Non-Linear Model)     :   0.9418
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9167  (months      )
   Biowin4 (Primary Survey Model) :   3.3222  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0460
   Biowin6 (MITI Non-Linear Model):   0.0238
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3152
 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):  1.11E-006 Pa (8.33E-009 mm Hg)
  Log Koa (Koawin est  ): 15.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7 
       Octanol/air (Koa) model:  2.08E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.3368 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.878 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.171E+006
      Log Koc:  6.620 

 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 = 3.617 (BCF = 4140)
       log Kow used: 7.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.537E+006  hours   (2.307E+005 days)
    Half-Life from Model Lake : 6.041E+007  hours   (2.517E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0216          3.76         1000       
   Water     1.32            1.44e+003    1000       
   Soil      34.9            2.88e+003    1000       
   Sediment  63.8            1.3e+004     0          
     Persistence Time: 5.2e+003 hr




                    

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