ChemSpider 2D Image | MFCD03416401 | C22H35NO2

MFCD03416401

  • Molecular FormulaC22H35NO2
  • Average mass345.519 Da
  • Monoisotopic mass345.266785 Da
  • ChemSpider ID3266450

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

MFCD03416401
N-(4-Acetylphenyl)tetradecanamid [German] [ACD/IUPAC Name]
N-(4-Acetylphenyl)tetradecanamide [ACD/IUPAC Name]
N-(4-Acétylphényl)tétradécanamide [French] [ACD/IUPAC Name]
Tetradecanamide, N-(4-acetylphenyl)- [ACD/Index Name]
723756-96-5 [RN]
AC1N2O8F
AGN-PC-0L4GK7
AKOS005284189
MCULE-8042180501
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-652/41793230 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 515.3±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.7±3.0 kJ/mol
    Flash Point: 148.3±25.5 °C
    Index of Refraction: 1.515
    Molar Refractivity: 106.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 1
    ACD/LogP: 7.61
    ACD/LogD (pH 5.5): 7.57
    ACD/BCF (pH 5.5): 330933.75
    ACD/KOC (pH 5.5): 310888.22
    ACD/LogD (pH 7.4): 7.57
    ACD/BCF (pH 7.4): 330933.75
    ACD/KOC (pH 7.4): 310888.22
    Polar Surface Area: 46 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 37.9±3.0 dyne/cm
    Molar Volume: 352.1±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) =  6.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.24E-010  (Modified Grain method)
    Subcooled liquid VP: 4.62E-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):  0.01318
       log Kow used: 6.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020427 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.808E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.67  (KowWin est)
  Log Kaw used:  -7.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9085
   Biowin2 (Non-Linear Model)     :   0.8988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6572  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8015  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5552
   Biowin6 (MITI Non-Linear Model):   0.4858
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6704
 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):  6.16E-006 Pa (4.62E-008 mm Hg)
  Log Koa (Koawin est  ): 14.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.487 
       Octanol/air (Koa) model:  83.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.7963 E-12 cm3/molecule-sec
      Half-Life =     0.347 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.168 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.727E+004
      Log Koc:  4.237 

 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 = 2.099 (BCF = 125.5)
       log Kow used: 6.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.229E+006  hours   (1.346E+005 days)
    Half-Life from Model Lake : 3.523E+007  hours   (1.468E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.63  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.85  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       0.0235          8.34         1000       
   Water     2.08            900          1000       
   Soil      39.9            1.8e+003     1000       
   Sediment  58              8.1e+003     0          
     Persistence Time: 3.66e+003 hr

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