ChemSpider 2D Image | 1'-Allyl-1',4'-dihydro-2'H-spiro[cyclohexane-1,3'-isoquinoline] | C17H23N

1'-Allyl-1',4'-dihydro-2'H-spiro[cyclohexane-1,3'-isoquinoline]

  • Molecular FormulaC17H23N
  • Average mass241.371 Da
  • Monoisotopic mass241.183044 Da
  • ChemSpider ID2400727

More details:






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

1'-Allyl-1',4'-dihydro-2'H-spiro[cyclohexane-1,3'-isoquinoline] [ACD/IUPAC Name]
1'-Allyl-1',4'-dihydro-2'H-spiro[cyclohexane-1,3'-isoquinoline] [German] [ACD/IUPAC Name]
1'-Allyl-1',4'-dihydro-2'H-spiro[cyclohexane-1,3'-isoquinoline] [French] [ACD/IUPAC Name]
Spiro[cyclohexane-1,3'(2'H)-isoquinoline], 1',4'-dihydro-1'-(2-propen-1-yl)- [ACD/Index Name]
1-PROP-2-ENYLSPIRO[2,4-DIHYDRO-1H-ISOQUINOLINE-3,1'-CYCLOHEXANE]

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

BAS 03780664 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 365.5±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 181.6±14.7 °C
Index of Refraction: 1.565
Molar Refractivity: 77.0±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 1.48
ACD/KOC (pH 5.5): 6.14
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 6.62
ACD/KOC (pH 7.4): 27.44
Polar Surface Area: 12 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 40.1±5.0 dyne/cm
Molar Volume: 236.5±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000178 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):  21.69
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4623 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.324E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -4.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6572
   Biowin2 (Non-Linear Model)     :   0.3882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4032  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3208  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2290
   Biowin6 (MITI Non-Linear Model):   0.1179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5859
 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):  0.0237 Pa (0.000178 mm Hg)
  Log Koa (Koawin est  ): 8.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000126 
       Octanol/air (Koa) model:  0.000179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00454 
       Mackay model           :  0.01 
       Octanol/air (Koa) model:  0.0141 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.6850 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.013 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00728 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.174E+005
      Log Koc:  5.070 

 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 = 2.991 (BCF = 978.4)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        441  hours   (18.38 days)
    Half-Life from Model Lake :       4941  hours   (205.9 days)

 Removal In Wastewater Treatment:
    Total removal:              69.97  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.31  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0681          1.86         1000       
   Water     13.4            900          1000       
   Soil      67.3            1.8e+003     1000       
   Sediment  19.3            8.1e+003     0          
     Persistence Time: 1.29e+003 hr




                    

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