ChemSpider 2D Image | N-Cycloheptyl-4-(4-methoxyphenoxy)butanamide | C18H27NO3


  • Molecular FormulaC18H27NO3
  • Average mass305.412 Da
  • Monoisotopic mass305.199097 Da
  • ChemSpider ID1277431

More details:

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

Butanamide, N-cycloheptyl-4-(4-methoxyphenoxy)- [ACD/Index Name]
N-Cycloheptyl-4-(4-methoxyphenoxy)butanamid [German] [ACD/IUPAC Name]
N-Cycloheptyl-4-(4-methoxyphenoxy)butanamide [ACD/IUPAC Name]
N-Cycloheptyl-4-(4-méthoxyphénoxy)butanamide [French] [ACD/IUPAC Name]

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

ZINC01778394 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 513.1±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 264.1±25.4 °C
Index of Refraction: 1.526
Molar Refractivity: 87.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 312.26
ACD/KOC (pH 5.5): 2124.10
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 312.26
ACD/KOC (pH 7.4): 2124.10
Polar Surface Area: 48 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 41.9±5.0 dyne/cm
Molar Volume: 285.1±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.33E-009  (Modified Grain method)
    Subcooled liquid VP: 4.31E-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):  2.12
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.253 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.769E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -8.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0761
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3538  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7668  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6329
   Biowin6 (MITI Non-Linear Model):   0.5788
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4397
 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):  5.75E-005 Pa (4.31E-007 mm Hg)
  Log Koa (Koawin est  ): 13.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0522 
       Octanol/air (Koa) model:  5.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.653 
       Mackay model           :  0.807 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.0612 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.943 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.73 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2712
      Log Koc:  3.433 

 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 = 2.664 (BCF = 461.5)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.832E+007  hours   (1.597E+006 days)
    Half-Life from Model Lake : 4.181E+008  hours   (1.742E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.00066         3.89         1000       
   Water     10.3            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  5.76            8.1e+003     0          
     Persistence Time: 1.95e+003 hr


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