ChemSpider 2D Image | 3',4'-Dihydro-2'H-spiro[cyclohexane-1,1'-isoquinoline] | C14H19N

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

  • Molecular FormulaC14H19N
  • Average mass201.307 Da
  • Monoisotopic mass201.151749 Da
  • ChemSpider ID128802

More details:

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

3',4'-Dihydro-2'H-spiro[cyclohexane-1,1'-isoquinoline] [ACD/IUPAC Name]
3',4'-Dihydro-2'H-spiro[cyclohexane-1,1'-isoquinoline] [German] [ACD/IUPAC Name]
3',4'-Dihydro-2'H-spiro[cyclohexane-1,1'-isoquinoline] [French] [ACD/IUPAC Name]
Spiro(cyclohexane-1,1'(2'H)-isoquinoline), 3',4'-dihydro-
Spiro[cyclohexane-1,1'(2'H)-isoquinoline], 3',4'-dihydro- [ACD/Index Name]
1,1-Pentamethylenetetrahydroisoquinoline
89248-68-0 [RN]
PM-Thiq
Spiro[cyclohexane-1,1'(2H)-isoquinoline]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 326.6±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.9±3.0 kJ/mol
Flash Point: 158.2±14.7 °C
Index of Refraction: 1.575
Molar Refractivity: 63.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.76
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.37
Polar Surface Area: 12 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 42.0±5.0 dyne/cm
Molar Volume: 191.6±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000238  (Modified Grain method)
    Subcooled liquid VP: 0.0011 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):  424.7
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  235.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.484E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -4.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6763
   Biowin2 (Non-Linear Model)     :   0.5284
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4918  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3786  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3097
   Biowin6 (MITI Non-Linear Model):   0.1984
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5444
 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):  0.147 Pa (0.0011 mm Hg)
  Log Koa (Koawin est  ): 7.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-005 
       Octanol/air (Koa) model:  1.71E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000738 
       Mackay model           :  0.00163 
       Octanol/air (Koa) model:  0.00137 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.7105 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.463 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.059E+004
      Log Koc:  4.314 

 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 = 2.018 (BCF = 104.2)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      699.5  hours   (29.15 days)
    Half-Life from Model Lake :       7750  hours   (322.9 days)

 Removal In Wastewater Treatment:
    Total removal:              13.79  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.127           2.93         1000       
   Water     18              900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  1.4             8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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