ChemSpider 2D Image | N-Cyclooctyl-2-(3,4-dimethoxyphenyl)acetamide | C18H27NO3


  • Molecular FormulaC18H27NO3
  • Average mass305.412 Da
  • Monoisotopic mass305.199097 Da
  • ChemSpider ID763940

More details:

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

Benzeneacetamide, N-cyclooctyl-3,4-dimethoxy- [ACD/Index Name]
N-Cyclooctyl-2-(3,4-dimethoxyphenyl)acetamid [German] [ACD/IUPAC Name]
N-Cyclooctyl-2-(3,4-dimethoxyphenyl)acetamide [ACD/IUPAC Name]
N-Cyclooctyl-2-(3,4-diméthoxyphényl)acétamide [French] [ACD/IUPAC Name]

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

ZINC00443091 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 493.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 252.3±25.4 °C
Index of Refraction: 1.527
Molar Refractivity: 87.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 195.03
ACD/KOC (pH 5.5): 1516.58
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 195.03
ACD/KOC (pH 7.4): 1516.58
Polar Surface Area: 48 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 41.8±5.0 dyne/cm
Molar Volume: 284.6±5.0 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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.26E-009  (Modified Grain method)
    Subcooled liquid VP: 4.05E-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):  5.244
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.537 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.330E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -9.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1308
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2789  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6982  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4409
   Biowin6 (MITI Non-Linear Model):   0.2770
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7436
 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):  5.4E-005 Pa (4.05E-007 mm Hg)
  Log Koa (Koawin est  ): 12.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0556 
       Octanol/air (Koa) model:  2.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.667 
       Mackay model           :  0.816 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.0057 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.689 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.742 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2547
      Log Koc:  3.406 

 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 = 2.309 (BCF = 203.9)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.609E+007  hours   (1.92E+006 days)
    Half-Life from Model Lake : 5.028E+008  hours   (2.095E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       0.0006          3.38         1000       
   Water     11.1            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  2.12            8.1e+003     0          
     Persistence Time: 1.87e+003 hr


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