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Search term: MF = 'C_{14}H_{27}NO'
ChemSpider 2D Image | N-OCTYLCAPROLACTAM | C14H27NO

N-OCTYLCAPROLACTAM

  • Molecular FormulaC14H27NO
  • Average mass225.370 Da
  • Monoisotopic mass225.209259 Da
  • ChemSpider ID2035027

More details:

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

1-Octyl-2-azepanon [German] [ACD/IUPAC Name]
1-Octyl-2-azepanone [ACD/IUPAC Name]
1-Octyl-2-azépanone [French] [ACD/IUPAC Name]
1-Octylhexahydro-2H-azepin-2-one
2H-Azepin-2-one, hexahydro-1-octyl- [ACD/Index Name]
420-040-6 [EINECS]
59227-88-2 [RN]
Hexahydro-1-octyl-2H-azepin-2-one
N-OCTYLCAPROLACTAM
T7NVTJ A8 [WLN]
More...

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 346.2±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.0±3.0 kJ/mol
    Flash Point: 142.6±9.9 °C
    Index of Refraction: 1.464
    Molar Refractivity: 68.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.45
    ACD/LogD (pH 5.5): 4.38
    ACD/BCF (pH 5.5): 1244.39
    ACD/KOC (pH 5.5): 5714.37
    ACD/LogD (pH 7.4): 4.38
    ACD/BCF (pH 7.4): 1244.39
    ACD/KOC (pH 7.4): 5714.37
    Polar Surface Area: 20 Å2
    Polarizability: 27.2±0.5 10-24cm3
    Surface Tension: 32.4±3.0 dyne/cm
    Molar Volume: 248.4±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000165 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):  6.673
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.837 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.173E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -4.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9588
   Biowin2 (Non-Linear Model)     :   0.9872
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9452  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9971  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6132
   Biowin6 (MITI Non-Linear Model):   0.7528
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5472
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.022 Pa (0.000165 mm Hg)
  Log Koa (Koawin est  ): 9.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000136 
       Octanol/air (Koa) model:  0.000303 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0049 
       Mackay model           :  0.0108 
       Octanol/air (Koa) model:  0.0237 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.9698 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.133 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00785 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5418
      Log Koc:  3.734 

 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 = 1.621 (BCF = 41.83)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2177  hours   (90.72 days)
    Half-Life from Model Lake : 2.388E+004  hours   (994.9 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.517           6.27         1000       
   Water     22.3            360          1000       
   Soil      71.6            720          1000       
   Sediment  5.6             3.24e+003    0          
     Persistence Time: 506 hr

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