ChemSpider 2D Image | 5-Methyl-1,2,4,5-tetrahydrospiro[2-benzazepine-3,1'-cyclohexane] | C16H23N

5-Methyl-1,2,4,5-tetrahydrospiro[2-benzazepine-3,1'-cyclohexane]

  • Molecular FormulaC16H23N
  • Average mass229.361 Da
  • Monoisotopic mass229.183044 Da
  • ChemSpider ID2400922

More details:

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

5-Methyl-1,2,4,5-tetrahydrospiro[2-benzazepine-3,1'-cyclohexane] [ACD/IUPAC Name]
5-Methyl-1,2,4,5-tetrahydrospiro[2-benzazepine-3,1'-cyclohexane] [German] [ACD/IUPAC Name]
5-Méthyl-1,2,4,5-tétrahydrospiro[2-benzazepine-3,1'-cyclohexane] [French] [ACD/IUPAC Name]
Spiro[3H-2-benzazepine-3,1'-cyclohexane], 1,2,4,5-tetrahydro-5-methyl- [ACD/Index Name]
(5S)-5-methylspiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclohexane]
143425-86-9 [RN]
5-methyl-1,2,4,5-tetrahydrospiro[benzo[c]azepine-3,1'-cyclohexane]
5-methyl-2,3,4,5-tetrahydrospiro[1H-2-benzazepine-3,1'-cyclohexane]
5-methylspiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclohexane]
AC1MK3RB
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-760/37041002 [DBID]
BAS 03791235 [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: 352.7±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.8±3.0 kJ/mol
    Flash Point: 173.4±14.7 °C
    Index of Refraction: 1.559
    Molar Refractivity: 72.6±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.70
    ACD/LogD (pH 5.5): 1.10
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.69
    ACD/LogD (pH 7.4): 1.53
    ACD/BCF (pH 7.4): 1.98
    ACD/KOC (pH 7.4): 9.97
    Polar Surface Area: 12 Å2
    Polarizability: 28.8±0.5 10-24cm3
    Surface Tension: 40.1±5.0 dyne/cm
    Molar Volume: 224.9±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.71E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000306 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):  32.69
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.94 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.348E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -4.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6629
   Biowin2 (Non-Linear Model)     :   0.4293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4298  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3381  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2169
   Biowin6 (MITI Non-Linear Model):   0.1274
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5909
 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):  0.0408 Pa (0.000306 mm Hg)
  Log Koa (Koawin est  ): 8.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.35E-005 
       Octanol/air (Koa) model:  0.000131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00265 
       Mackay model           :  0.00585 
       Octanol/air (Koa) model:  0.0104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.5484 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.450 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00425 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.076E+004
      Log Koc:  4.784 

 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 = 2.889 (BCF = 774.1)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      425.8  hours   (17.74 days)
    Half-Life from Model Lake :       4772  hours   (198.8 days)

 Removal In Wastewater Treatment:
    Total removal:              64.13  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.51  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.109           2.9          1000       
   Water     14.2            900          1000       
   Soil      70.3            1.8e+003     1000       
   Sediment  15.3            8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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