ChemSpider 2D Image | Perhydroisoquinoline | C9H17N

Perhydroisoquinoline

  • Molecular FormulaC9H17N
  • Average mass139.238 Da
  • Monoisotopic mass139.136093 Da
  • ChemSpider ID88287

More details:

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

228-702-4 [EINECS]
6329-61-9 [RN]
Decahydroisochinolin [German] [ACD/IUPAC Name]
Décahydroisoquinoléine [French] [ACD/IUPAC Name]
Decahydroisoquinoline [ACD/IUPAC Name]
Isoquinoline, decahydro- [ACD/Index Name]
Perhydroisoquinoline
(4aR,8aR)-Decahydroisoquinoline [ACD/IUPAC Name]
[6329-61-9] [RN]
1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
More...

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

MFCD00012096 [DBID]
262595_ALDRICH [DBID]
NSC43479 [DBID]
NSC43688 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 202.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.9±3.0 kJ/mol
Flash Point: 105.6±0.0 °C
Index of Refraction: 1.468
Molar Refractivity: 42.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): -0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 30.1±3.0 dyne/cm
Molar Volume: 154.5±3.0 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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.174  (Modified Grain method)
    Subcooled liquid VP: 0.183 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):  5693
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14315 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-005  atm-m3/mole
   Group Method:   2.81E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.600E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -3.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8351
   Biowin2 (Non-Linear Model)     :   0.8949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9159  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6901  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4942
   Biowin6 (MITI Non-Linear Model):   0.4057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2522
 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):  24.4 Pa (0.183 mm Hg)
  Log Koa (Koawin est  ): 5.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E-007 
       Octanol/air (Koa) model:  9.06E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.44E-006 
       Mackay model           :  9.84E-006 
       Octanol/air (Koa) model:  7.25E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.6535 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.301 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.14E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1037
      Log Koc:  3.016 

 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 = 1.264 (BCF = 18.38)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      247.1  hours   (10.29 days)
    Half-Life from Model Lake :       2794  hours   (116.4 days)

 Removal In Wastewater Treatment:
    Total removal:               3.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.278           2.6          1000       
   Water     27.2            360          1000       
   Soil      72.4            720          1000       
   Sediment  0.205           3.24e+003    0          
     Persistence Time: 443 hr

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