ChemSpider 2D Image | 1,5,5-Trimethyl-1,2,4,5-tetrahydrospiro[2-benzazepine-3,1'-cyclohexane] | C18H27N

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

  • Molecular FormulaC18H27N
  • Average mass257.414 Da
  • Monoisotopic mass257.214355 Da
  • ChemSpider ID3866541

More details:

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

1,5,5-Trimethyl-1,2,4,5-tetrahydrospiro[2-benzazepine-3,1'-cyclohexane] [ACD/IUPAC Name]
1,5,5-Trimethyl-1,2,4,5-tetrahydrospiro[2-benzazepine-3,1'-cyclohexane] [German] [ACD/IUPAC Name]
1,5,5-Triméthyl-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-1,5,5-trimethyl- [ACD/Index Name]
1,5,5-TRIMETHYLSPIRO[2,4-DIHYDRO-1H-2-BENZAZEPINE-3,1'-CYCLOHEXANE]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 367.5±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.4±3.0 kJ/mol
Flash Point: 180.2±14.7 °C
Index of Refraction: 1.548
Molar Refractivity: 81.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.73
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 4.50
ACD/KOC (pH 5.5): 13.49
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 9.55
ACD/KOC (pH 7.4): 28.61
Polar Surface Area: 12 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 38.5±5.0 dyne/cm
Molar Volume: 257.9±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000142 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):  4.134
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4974 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.188E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -3.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4110
   Biowin2 (Non-Linear Model)     :   0.0482
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2305  (months      )
   Biowin4 (Primary Survey Model) :   3.2127  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2575
   Biowin6 (MITI Non-Linear Model):   0.1023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9625
 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):  0.0189 Pa (0.000142 mm Hg)
  Log Koa (Koawin est  ): 9.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000158 
       Octanol/air (Koa) model:  0.000551 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00569 
       Mackay model           :  0.0125 
       Octanol/air (Koa) model:  0.0422 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.5717 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.343 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0091 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.492E+005
      Log Koc:  5.174 

 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 = 3.560 (BCF = 3627)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.69E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      256.2  hours   (10.68 days)
    Half-Life from Model Lake :       2930  hours   (122.1 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.89  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       0.0427          2.69         1000       
   Water     5.23            1.44e+003    1000       
   Soil      47.3            2.88e+003    1000       
   Sediment  47.4            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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