ChemSpider 2D Image | Atidane | C19H31N

Atidane

  • Molecular FormulaC19H31N
  • Average mass273.456 Da
  • Monoisotopic mass273.245636 Da
  • ChemSpider ID20153984

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

1H,7H-6a,9-Ethano-4,10b-propanobenz[h]isoquinoline, decahydro-8-methyl-, (4R,4aR,6aR,8S,9S,10aR,10bS)- [ACD/Index Name]
Atidan [German] [ACD/IUPAC Name]
Atidane [ACD/IUPAC Name]
Atidane [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 357.7±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 176.6±17.1 °C
Index of Refraction: 1.557
Molar Refractivity: 83.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.85
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 4.99
ACD/KOC (pH 5.5): 14.47
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 5.98
ACD/KOC (pH 7.4): 17.34
Polar Surface Area: 12 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 40.8±5.0 dyne/cm
Molar Volume: 258.8±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) =  5.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000145 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):  2.595
       log Kow used: 5.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1632 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-005  atm-m3/mole
   Group Method:   3.38E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.199E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.66  (KowWin est)
  Log Kaw used:  -2.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4028
   Biowin2 (Non-Linear Model)     :   0.0382
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1928  (months      )
   Biowin4 (Primary Survey Model) :   3.1881  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3437
   Biowin6 (MITI Non-Linear Model):   0.0516
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8576
 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):  0.0193 Pa (0.000145 mm Hg)
  Log Koa (Koawin est  ): 8.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000155 
       Octanol/air (Koa) model:  6.08E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00557 
       Mackay model           :  0.0123 
       Octanol/air (Koa) model:  0.00484 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.6281 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.120 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00892 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.561E+005
      Log Koc:  5.552 

 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 = 3.655 (BCF = 4520)
       log Kow used: 5.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2871  hours   (119.6 days)
    Half-Life from Model Lake : 3.146E+004  hours   (1311 days)

 Removal In Wastewater Treatment:
    Total removal:              89.99  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.24  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       0.0317          2.24         1000       
   Water     4.47            1.44e+003    1000       
   Soil      44              2.88e+003    1000       
   Sediment  51.5            1.3e+004     0          
     Persistence Time: 3.21e+003 hr

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