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Search term: MF = 'C_{23}H_{27}NO'
ChemSpider 2D Image | (5-Methyl-4,5-dihydrospiro[2-benzazepine-3,1'-cyclohexan]-2(1H)-yl)(phenyl)methanone | C23H27NO

(5-Methyl-4,5-dihydrospiro[2-benzazepine-3,1'-cyclohexan]-2(1H)-yl)(phenyl)methanone

  • Molecular FormulaC23H27NO
  • Average mass333.467 Da
  • Monoisotopic mass333.209259 Da
  • ChemSpider ID2194452

More details:

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

(5-Methyl-4,5-dihydrospiro[2-benzazepine-3,1'-cyclohexan]-2(1H)-yl)(phenyl)methanon [German] [ACD/IUPAC Name]
(5-Methyl-4,5-dihydrospiro[2-benzazepine-3,1'-cyclohexan]-2(1H)-yl)(phenyl)methanone [ACD/IUPAC Name]
(5-Méthyl-4,5-dihydrospiro[2-benzazepine-3,1'-cyclohexan]-2(1H)-yl)(phényl)méthanone [French] [ACD/IUPAC Name]
Methanone, (4,5-dihydro-5-methylspiro[3H-2-benzazepine-3,1'-cyclohexan]-2(1H)-yl)phenyl- [ACD/Index Name]
(5-methylspiro[4,5-dihydro-1H-2-benzazepine-3,1'-cyclohexane]-2-yl)-phenylmethanone
[(5R)-5-Methyl-4,5-dihydrospiro[2-benzazepine-3,1'-cyclohexan]-2(1H)-yl](phenyl)methanone [ACD/IUPAC Name]
[(5S)-5-methylspiro[4,5-dihydro-1H-2-benzazepine-3,1'-cyclohexane]-2-yl]-phenylmethanone
2-benzoyl-5-methyl-1,2,4,5-tetrahydrospiro[2-benzazepine-3,1'-cyclohexane]
433689-94-2 [RN]
AC1MFKZC
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 500.0±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.8±3.0 kJ/mol
    Flash Point: 228.6±14.1 °C
    Index of Refraction: 1.607
    Molar Refractivity: 102.3±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.40
    ACD/LogD (pH 5.5): 5.01
    ACD/BCF (pH 5.5): 3753.39
    ACD/KOC (pH 5.5): 12594.09
    ACD/LogD (pH 7.4): 5.01
    ACD/BCF (pH 7.4): 3753.39
    ACD/KOC (pH 7.4): 12594.09
    Polar Surface Area: 20 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 48.9±5.0 dyne/cm
    Molar Volume: 296.2±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) =  6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.39E-009  (Modified Grain method)
    Subcooled liquid VP: 3.69E-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):  0.05718
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036004 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.438E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.01  (KowWin est)
  Log Kaw used:  -7.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7978
   Biowin2 (Non-Linear Model)     :   0.8345
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1431  (months      )
   Biowin4 (Primary Survey Model) :   3.3550  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0416
   Biowin6 (MITI Non-Linear Model):   0.0407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5951
 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):  4.92E-005 Pa (3.69E-007 mm Hg)
  Log Koa (Koawin est  ): 13.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.061 
       Octanol/air (Koa) model:  4.58 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.688 
       Mackay model           :  0.83 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.4691 E-12 cm3/molecule-sec
      Half-Life =     0.285 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.426 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.759 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.564E+005
      Log Koc:  5.659 

 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 = 3.929 (BCF = 8493)
       log Kow used: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.979E+005  hours   (3.325E+004 days)
    Half-Life from Model Lake : 8.704E+006  hours   (3.627E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.20  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.43  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       0.0113          6.85         1000       
   Water     2.46            1.44e+003    1000       
   Soil      48.3            2.88e+003    1000       
   Sediment  49.2            1.3e+004     0          
     Persistence Time: 4.97e+003 hr

    Click to predict properties on the Chemicalize site


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