ChemSpider 2D Image | 2',4,8'-Trimethyl-1',3',4',5',7',8',9',10'-octahydro-2'H-spiro[cyclohexane-1,6'-phenanthridine] | C21H33N

2',4,8'-Trimethyl-1',3',4',5',7',8',9',10'-octahydro-2'H-spiro[cyclohexane-1,6'-phenanthridine]

  • Molecular FormulaC21H33N
  • Average mass299.493 Da
  • Monoisotopic mass299.261292 Da
  • ChemSpider ID336222

More details:

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

2',4,8'-Trimethyl-1',3',4',5',7',8',9',10'-octahydro-2'H-spiro[cyclohexane-1,6'-phenanthridine] [German] [ACD/IUPAC Name]
2',4,8'-Trimethyl-1',3',4',5',7',8',9',10'-octahydro-2'H-spiro[cyclohexane-1,6'-phenanthridine] [ACD/IUPAC Name]
2',4,8'-Triméthyl-1',3',4',5',7',8',9',10'-octahydro-2'H-spiro[cyclohexane-1,6'-phenanthridine] [French] [ACD/IUPAC Name]
Spiro[cyclohexane-1,6'(2'H)-phenanthridine], 1',3',4',5',7',8',9',10'-octahydro-2',4,8'-trimethyl- [ACD/Index Name]

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

AIDS143365 [DBID]
AIDS-143365 [DBID]
NCI60_022001 [DBID]
NSC663981 [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: 458.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 244.6±15.8 °C
Index of Refraction: 1.548
Molar Refractivity: 93.6±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.69
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 687.59
ACD/KOC (pH 5.5): 1022.75
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 3005.20
ACD/KOC (pH 7.4): 4470.08
Polar Surface Area: 12 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 38.1±5.0 dyne/cm
Molar Volume: 294.6±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) =  7.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-006  (Modified Grain method)
    Subcooled liquid VP: 1.96E-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):  0.06276
       log Kow used: 7.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.92861 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.472E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.38  (KowWin est)
  Log Kaw used:  -1.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5749
   Biowin2 (Non-Linear Model)     :   0.1350
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3496  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3055  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1579
   Biowin6 (MITI Non-Linear Model):   0.0185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6414
 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):  0.00261 Pa (1.96E-005 mm Hg)
  Log Koa (Koawin est  ): 9.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00115 
       Octanol/air (Koa) model:  0.000485 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0398 
       Mackay model           :  0.0841 
       Octanol/air (Koa) model:  0.0374 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 295.3805 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.072 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1445.900635 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.141 Min
   Fraction sorbed to airborne particulates (phi): 0.062 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.917E+005
      Log Koc:  5.996 

 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 = 4.290 (BCF = 1.948e+004)
       log Kow used: 7.38 (estimated)

 Volatilization from Water:
    Henry LC:  0.000297 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.178  hours
    Half-Life from Model Lake :      201.6  hours   (8.4 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.0003          0.0186       1000       
   Water     2               900          1000       
   Soil      28.6            1.8e+003     1000       
   Sediment  69.4            8.1e+003     0          
     Persistence Time: 3.02e+003 hr

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