ChemSpider 2D Image | Verruculotoxin | C15H20N2O

Verruculotoxin

  • Molecular FormulaC15H20N2O
  • Average mass244.332 Da
  • Monoisotopic mass244.157562 Da
  • ChemSpider ID142396

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,9aS)-3-Benzylhexahydro-2H-pyrido[1,2-a]pyrazin-1(6H)-on [German] [ACD/IUPAC Name]
(3S,9aS)-3-Benzylhexahydro-2H-pyrido[1,2-a]pyrazin-1(6H)-one [ACD/IUPAC Name]
(3S,9aS)-3-Benzylhexahydro-2H-pyrido[1,2-a]pyrazin-1(6H)-one [French] [ACD/IUPAC Name]
2H-Pyrido[1,2-a]pyrazin-1(6H)-one, hexahydro-3-(phenylmethyl)-, (3S,9aS)- [ACD/Index Name]
56092-63-8 [RN]
Verruculotoxin
(3S,9AS)-3-benzyloctahydro-1H-pyrido[1,2-a]pyrazin-1-one
(3S-trans)-Hexahydro-3-(phenylmethyl)-2H-pyrido(1,2-a)pyrazin-1(6H)-one

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

C10624 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 436.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 217.7±26.8 °C
Index of Refraction: 1.592
Molar Refractivity: 71.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.87
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 8.44
ACD/KOC (pH 7.4): 134.80
Polar Surface Area: 32 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 48.4±5.0 dyne/cm
Molar Volume: 212.7±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.66E-008  (Modified Grain method)
    Subcooled liquid VP: 3.22E-006 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):  329.3
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10644 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.431E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -9.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8189
   Biowin2 (Non-Linear Model)     :   0.9156
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2974  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3490  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1359
   Biowin6 (MITI Non-Linear Model):   0.0439
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7086
 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):  0.000429 Pa (3.22E-006 mm Hg)
  Log Koa (Koawin est  ): 11.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00699 
       Octanol/air (Koa) model:  0.0826 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.202 
       Mackay model           :  0.359 
       Octanol/air (Koa) model:  0.869 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.8458 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.715 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.28 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.02E+004
      Log Koc:  4.009 

 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 = 1.002 (BCF = 10.04)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.756E+007  hours   (3.232E+006 days)
    Half-Life from Model Lake : 8.461E+008  hours   (3.525E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.00014         3.43         1000       
   Water     19.6            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.0996          8.1e+003     0          
     Persistence Time: 1.52e+003 hr

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