ChemSpider 2D Image | MFCD01071268 | C17H25NO

MFCD01071268

  • Molecular FormulaC17H25NO
  • Average mass259.387 Da
  • Monoisotopic mass259.193604 Da
  • ChemSpider ID630545

More details:

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

1-Azepanyl[4-(2-methyl-2-propanyl)phenyl]methanon [German] [ACD/IUPAC Name]
1-Azepanyl[4-(2-methyl-2-propanyl)phenyl]methanone [ACD/IUPAC Name]
1-Azépanyl[4-(2-méthyl-2-propanyl)phényl]méthanone [French] [ACD/IUPAC Name]
1-azepanyl[4-(tert-butyl)phenyl]methanone
Azepan-1-yl(4-tert-butylphenyl)methanone
Methanone, [4-(1,1-dimethylethyl)phenyl](hexahydro-1H-azepin-1-yl)- [ACD/Index Name]
MFCD01071268
1-(4-tert-butylbenzoyl)azepane
1-[(4-tert-butylphenyl)carbonyl]azepane
59746-81-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0026287.P001 [DBID]
CBMicro_026529 [DBID]
ZINC00126101 [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: 389.5±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.9±3.0 kJ/mol
Flash Point: 170.9±13.3 °C
Index of Refraction: 1.524
Molar Refractivity: 79.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 843.46
ACD/KOC (pH 5.5): 4325.92
ACD/LogD (pH 7.4): 4.15
ACD/BCF (pH 7.4): 843.46
ACD/KOC (pH 7.4): 4325.92
Polar Surface Area: 20 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 259.0±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.23E-006  (Modified Grain method)
    Subcooled liquid VP: 5.26E-005 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):  3.07
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6442 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.814E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -5.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6503
   Biowin2 (Non-Linear Model)     :   0.5728
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3596  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5255  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2872
   Biowin6 (MITI Non-Linear Model):   0.1519
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4065
 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):  0.00701 Pa (5.26E-005 mm Hg)
  Log Koa (Koawin est  ): 10.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000428 
       Octanol/air (Koa) model:  0.00492 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0152 
       Mackay model           :  0.0331 
       Octanol/air (Koa) model:  0.282 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.4903 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.721 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0242 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8934
      Log Koc:  3.951 

 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 = 2.757 (BCF = 571.8)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.77E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.501E+004  hours   (1042 days)
    Half-Life from Model Lake :  2.73E+005  hours   (1.138E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.131           7.44         1000       
   Water     12.6            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  9.22            8.1e+003     0          
     Persistence Time: 1.5e+003 hr

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