ChemSpider 2D Image | 1'-(3,3-Dimethyl-3,4-dihydro-1-isoquinolinyl)-4'H-spiro[cyclohexane-1,3'-isoquinoline] | C25H28N2

1'-(3,3-Dimethyl-3,4-dihydro-1-isoquinolinyl)-4'H-spiro[cyclohexane-1,3'-isoquinoline]

  • Molecular FormulaC25H28N2
  • Average mass356.503 Da
  • Monoisotopic mass356.225250 Da
  • ChemSpider ID3828725

More details:

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

1'-(3,3-Dimethyl-3,4-dihydro-1-isochinolinyl)-4'H-spiro[cyclohexane-1,3'-isoquinoline] [German] [ACD/IUPAC Name]
1'-(3,3-Diméthyl-3,4-dihydro-1-isoquinoléinyl)-4'H-spiro[cyclohexane-1,3'-isoquinoline] [French] [ACD/IUPAC Name]
1'-(3,3-Dimethyl-3,4-dihydro-1-isoquinolinyl)-4'H-spiro[cyclohexane-1,3'-isoquinoline] [ACD/IUPAC Name]
Spiro[cyclohexane-1,3'(4'H)-isoquinoline], 1'-(3,4-dihydro-3,3-dimethyl-1-isoquinolinyl)- [ACD/Index Name]
1-(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3,4-dihydroisoquinoline-3-spiro-1'-cyclohexane
1-(3,3-dimethyl-4H-isoquinolin-1-yl)spiro[4H-isoquinoline-3,1'-cyclohexane]
385380-08-5 [RN]
3'-Spirocyclohexyl-3,3-dimethyl-3,4,3',4'-tetrahydro-[1,1']biisoquinolinyl
AC1NE9FI
AGN-PC-0LEMMB
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/40649517 [DBID]
ZINC04381128 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 519.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 261.0±33.7 °C
Index of Refraction: 1.639
Molar Refractivity: 111.8±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 5.91
ACD/BCF (pH 5.5): 14962.82
ACD/KOC (pH 5.5): 26576.20
ACD/LogD (pH 7.4): 6.28
ACD/BCF (pH 7.4): 34596.60
ACD/KOC (pH 7.4): 61448.70
Polar Surface Area: 25 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 43.9±7.0 dyne/cm
Molar Volume: 310.7±7.0 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) =  9.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-009  (Modified Grain method)
    Subcooled liquid VP: 2.48E-007 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):  7.617e-005
       log Kow used: 9.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4727e-006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.513E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.22  (KowWin est)
  Log Kaw used:  -4.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.286
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3193
   Biowin2 (Non-Linear Model)     :   0.0128
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8374  (months      )
   Biowin4 (Primary Survey Model) :   2.8894  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1594
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5986
 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):  3.31E-005 Pa (2.48E-007 mm Hg)
  Log Koa (Koawin est  ): 13.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0907 
       Octanol/air (Koa) model:  4.74 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.766 
       Mackay model           :  0.879 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3224 E-12 cm3/molecule-sec
      Half-Life =     0.502 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.020 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.823 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.439E+007
      Log Koc:  7.387 

 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 = 1.773 (BCF = 59.35)
       log Kow used: 9.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      528.3  hours   (22.01 days)
    Half-Life from Model Lake :       5922  hours   (246.8 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0706          12           1000       
   Water     1.31            1.44e+003    1000       
   Soil      33.7            2.88e+003    1000       
   Sediment  64.9            1.3e+004     0          
     Persistence Time: 5.1e+003 hr

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