ChemSpider 2D Image | Daphnane | C22H37N

Daphnane

  • Molecular FormulaC22H37N
  • Average mass315.536 Da
  • Monoisotopic mass315.292603 Da
  • ChemSpider ID7827752

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

1H-3a,10,6-(Azanetriylmethano)benz[e]azulene, dodecahydro-6a-methyl-9-(1-methylethyl)-10a-propyl-, (3aR,6S,6aS,9R,10S,10aS,10bS)- [ACD/Index Name]
Daphnan [German] [ACD/IUPAC Name]
Daphnane [ACD/IUPAC Name]
Daphnane [French] [ACD/IUPAC Name]

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

CHEBI:36058 [DBID]
  • Miscellaneous

    • Chemical Class:

      A tetracyclic terpene alkaloid and the parent compound of the daphnane subgroup of the squalene-derived Daphniphyllium alkaloids. ChEBI CHEBI:36058

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

Density: 1.0±0.1 g/cm3
Boiling Point: 355.4±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.1±3.0 kJ/mol
Flash Point: 152.4±15.9 °C
Index of Refraction: 1.548
Molar Refractivity: 97.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.12
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 74.52
ACD/KOC (pH 5.5): 100.23
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 87.19
ACD/KOC (pH 7.4): 117.27
Polar Surface Area: 3 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 39.5±5.0 dyne/cm
Molar Volume: 306.8±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) =  6.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000132 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):  0.4322
       log Kow used: 6.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021485 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.220E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.29  (KowWin est)
  Log Kaw used:  -2.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1597
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6107  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6442  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1488
   Biowin6 (MITI Non-Linear Model):   0.0177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4759
 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):  0.0176 Pa (0.000132 mm Hg)
  Log Koa (Koawin est  ): 8.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00017 
       Octanol/air (Koa) model:  8.81E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00612 
       Mackay model           :  0.0135 
       Octanol/air (Koa) model:  0.007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.8346 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.258 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.275E+006
      Log Koc:  6.105 

 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 = 4.142 (BCF = 1.387e+004)
       log Kow used: 6.29 (estimated)

 Volatilization from Water:
    Henry LC:  0.000133 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.632  hours
    Half-Life from Model Lake :        254  hours   (10.58 days)

 Removal In Wastewater Treatment:
    Total removal:              93.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.23  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0255          4.52         1000       
   Water     1.16            4.32e+003    1000       
   Soil      46.7            8.64e+003    1000       
   Sediment  52.1            3.89e+004    0          
     Persistence Time: 8.9e+003 hr

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