ChemSpider 2D Image | (2beta,5alpha,12beta,19alpha)-Aspidospermidine | C19H26N2

(2β,5α,12β,19α)-Aspidospermidine

  • Molecular FormulaC19H26N2
  • Average mass282.423 Da
  • Monoisotopic mass282.209595 Da
  • ChemSpider ID8260738
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(2β,5α,12β,19α)-Aspidospermidin [German] [ACD/IUPAC Name]
(2β,5α,12β,19α)-Aspidospermidine [ACD/IUPAC Name]
(2β,5α,12β,19α)-Aspidospermidine [French] [ACD/IUPAC Name]
Aspidospermidine, (2β,5α,12β,19α)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 419.8±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 165.2±16.6 °C
Index of Refraction: 1.626
Molar Refractivity: 86.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.83
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 1.21
ACD/KOC (pH 7.4): 7.65
Polar Surface Area: 15 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 50.0±5.0 dyne/cm
Molar Volume: 243.6±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-006  (Modified Grain method)
    Subcooled liquid VP: 2.84E-005 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):  34.05
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.493 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.430E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -7.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1938
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7610  (months      )
   Biowin4 (Primary Survey Model) :   2.7370  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0103
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3815
 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):  0.00379 Pa (2.84E-005 mm Hg)
  Log Koa (Koawin est  ): 11.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000792 
       Octanol/air (Koa) model:  0.105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0278 
       Mackay model           :  0.0596 
       Octanol/air (Koa) model:  0.894 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.5082 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.092 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0437 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.345E+004
      Log Koc:  4.129 

 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 = 2.606 (BCF = 403.7)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.864E+005  hours   (3.693E+004 days)
    Half-Life from Model Lake :  9.67E+006  hours   (4.029E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       0.00478         2.18         1000       
   Water     8.45            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  5.1             1.3e+004     0          
     Persistence Time: 2.84e+003 hr




                    

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