ChemSpider 2D Image | N-Cycloheptyl-4-(2,5-dimethylphenoxy)butanamide | C19H29NO2

N-Cycloheptyl-4-(2,5-dimethylphenoxy)butanamide

  • Molecular FormulaC19H29NO2
  • Average mass303.439 Da
  • Monoisotopic mass303.219818 Da
  • ChemSpider ID1277947

More details:

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

Butanamide, N-cycloheptyl-4-(2,5-dimethylphenoxy)- [ACD/Index Name]
N-Cycloheptyl-4-(2,5-dimethylphenoxy)butanamid [German] [ACD/IUPAC Name]
N-Cycloheptyl-4-(2,5-dimethylphenoxy)butanamide [ACD/IUPAC Name]
N-Cycloheptyl-4-(2,5-diméthylphénoxy)butanamide [French] [ACD/IUPAC Name]
4-(2,5-dimethylphenoxy)-N-cycloheptylbutanamide

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

ZINC01779297 [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: 500.6±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 256.5±24.3 °C
Index of Refraction: 1.525
Molar Refractivity: 90.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 4.58
ACD/BCF (pH 5.5): 1775.71
ACD/KOC (pH 5.5): 7370.51
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1775.71
ACD/KOC (pH 7.4): 7370.52
Polar Surface Area: 38 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 40.4±5.0 dyne/cm
Molar Volume: 294.7±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.55E-009  (Modified Grain method)
    Subcooled liquid VP: 4.42E-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):  0.2966
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6778 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.51E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.286E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -7.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0545
   Biowin2 (Non-Linear Model)     :   0.9918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2666  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5554  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5179
   Biowin6 (MITI Non-Linear Model):   0.3839
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1863
 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):  5.89E-005 Pa (4.42E-007 mm Hg)
  Log Koa (Koawin est  ): 13.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0509 
       Octanol/air (Koa) model:  2.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.648 
       Mackay model           :  0.803 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.7201 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.109 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.725 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.02E+004
      Log Koc:  4.009 

 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 = 3.445 (BCF = 2784)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  5.51E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.851E+006  hours   (7.712E+004 days)
    Half-Life from Model Lake : 2.019E+007  hours   (8.414E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       0.00847         2.22         1000       
   Water     6.42            900          1000       
   Soil      61.1            1.8e+003     1000       
   Sediment  32.5            8.1e+003     0          
     Persistence Time: 2.44e+003 hr

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