ChemSpider 2D Image | 4-Isopropoxy-N-[1-(4-isopropylphenyl)propyl]benzamide | C22H29NO2

4-Isopropoxy-N-[1-(4-isopropylphenyl)propyl]benzamide

  • Molecular FormulaC22H29NO2
  • Average mass339.471 Da
  • Monoisotopic mass339.219818 Da
  • ChemSpider ID3387107

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

4-Isopropoxy-N-[1-(4-isopropylphenyl)propyl]benzamid [German] [ACD/IUPAC Name]
4-Isopropoxy-N-[1-(4-isopropylphenyl)propyl]benzamide [ACD/IUPAC Name]
4-Isopropoxy-N-[1-(4-isopropylphényl)propyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-(1-methylethoxy)-N-[1-[4-(1-methylethyl)phenyl]propyl]- [ACD/Index Name]
[4-(methylethoxy)phenyl]-N-{[4-(methylethyl)phenyl]propyl}carboxamide
4-(propan-2-yloxy)-N-{1-[4-(propan-2-yl)phenyl]propyl}benzamide
438211-81-5 [RN]
4-Isopropoxy-N-[1-(4-isopropyl-phenyl)-propyl]-benzamide
4-propan-2-yloxy-N-[(1S)-1-(4-propan-2-ylphenyl)propyl]benzamide
4-propan-2-yloxy-N-[1-(4-propan-2-ylphenyl)propyl]benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41018586 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 492.9±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 251.9±26.8 °C
Index of Refraction: 1.538
Molar Refractivity: 103.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.21
ACD/LogD (pH 5.5): 5.48
ACD/BCF (pH 5.5): 8572.43
ACD/KOC (pH 5.5): 22746.05
ACD/LogD (pH 7.4): 5.48
ACD/BCF (pH 7.4): 8572.43
ACD/KOC (pH 7.4): 22746.05
Polar Surface Area: 38 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 331.7±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) =  6.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-009  (Modified Grain method)
    Subcooled liquid VP: 1.24E-007 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):  0.03193
       log Kow used: 6.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.055388 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.672E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.27  (KowWin est)
  Log Kaw used:  -8.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9827
   Biowin2 (Non-Linear Model)     :   0.9760
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2618  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5720  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0711
   Biowin6 (MITI Non-Linear Model):   0.0410
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9032
 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):  1.65E-005 Pa (1.24E-007 mm Hg)
  Log Koa (Koawin est  ): 14.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.181 
       Octanol/air (Koa) model:  79.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.868 
       Mackay model           :  0.936 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.2123 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.283 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.641E+004
      Log Koc:  4.984 

 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 = 4.125 (BCF = 1.333e+004)
       log Kow used: 6.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.705E+006  hours   (3.211E+005 days)
    Half-Life from Model Lake : 8.406E+007  hours   (3.502E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.24  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       0.00499         4.57         1000       
   Water     2.61            900          1000       
   Soil      44.3            1.8e+003     1000       
   Sediment  53.1            8.1e+003     0          
     Persistence Time: 3.56e+003 hr




                    

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