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ChemSpider 2D Image | 3,3-Dimethyl-N-[3-(3-phenylpropoxy)phenyl]butanamide | C21H27NO2

3,3-Dimethyl-N-[3-(3-phenylpropoxy)phenyl]butanamide

  • Molecular FormulaC21H27NO2
  • Average mass325.445 Da
  • Monoisotopic mass325.204193 Da
  • ChemSpider ID20710228

More details:

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

3,3-Dimethyl-N-[3-(3-phenylpropoxy)phenyl]butanamid [German] [ACD/IUPAC Name]
3,3-Dimethyl-N-[3-(3-phenylpropoxy)phenyl]butanamide [ACD/IUPAC Name]
3,3-Diméthyl-N-[3-(3-phénylpropoxy)phényl]butanamide [French] [ACD/IUPAC Name]
Butanamide, 3,3-dimethyl-N-[3-(3-phenylpropoxy)phenyl]- [ACD/Index Name]
3,3-Dimethyl-N-[3-(3-phenyl-propoxy)-phenyl]-butyramide
MFCD08727978

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 510.3±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.1±3.0 kJ/mol
    Flash Point: 262.4±28.2 °C
    Index of Refraction: 1.563
    Molar Refractivity: 99.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.57
    ACD/LogD (pH 5.5): 5.04
    ACD/BCF (pH 5.5): 3978.52
    ACD/KOC (pH 5.5): 13130.29
    ACD/LogD (pH 7.4): 5.04
    ACD/BCF (pH 7.4): 3978.54
    ACD/KOC (pH 7.4): 13130.34
    Polar Surface Area: 38 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 40.7±3.0 dyne/cm
    Molar Volume: 306.3±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) =  5.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-009  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  0.1125
       log Kow used: 5.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.045716 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.765E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.72  (KowWin est)
  Log Kaw used:  -8.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9335
   Biowin2 (Non-Linear Model)     :   0.9817
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1027  (months      )
   Biowin4 (Primary Survey Model) :   3.4437  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3011
   Biowin6 (MITI Non-Linear Model):   0.1236
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8112
 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):  1.88E-005 Pa (1.41E-007 mm Hg)
  Log Koa (Koawin est  ): 13.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.16 
       Octanol/air (Koa) model:  19.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.852 
       Mackay model           :  0.927 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.3228 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.826 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.89 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.919E+004
      Log Koc:  4.465 

 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 = 3.707 (BCF = 5098)
       log Kow used: 5.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.56E+006  hours   (2.733E+005 days)
    Half-Life from Model Lake : 7.157E+007  hours   (2.982E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              90.50  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.74  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       0.00361         1.65         1000       
   Water     3.36            1.44e+003    1000       
   Soil      53.7            2.88e+003    1000       
   Sediment  43              1.3e+004     0          
     Persistence Time: 4.42e+003 hr

    Click to predict properties on the Chemicalize site


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