ChemSpider 2D Image | (+)-monomorine I | C13H25N

(+)-monomorine I

  • Molecular FormulaC13H25N
  • Average mass195.344 Da
  • Monoisotopic mass195.198700 Da
  • ChemSpider ID161465

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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(+)-monomorine I
(+)-monomorine
(3R,5S,8aS)-3-Butyl-5-methyloctahydroindolizin [German] [ACD/IUPAC Name]
(3R,5S,8aS)-3-Butyl-5-methyloctahydroindolizine [ACD/IUPAC Name]
(3R,5S,8aS)-3-Butyl-5-méthyloctahydroindolizine [French] [ACD/IUPAC Name]
53447-44-2 [RN]
Indolizine, 3-butyloctahydro-5-methyl-, (3R,5S,8aS)- [ACD/Index Name]
Monomorine I [Wiki]
79465-32-0 [RN]
INDOLIZINE,3-BUTYLOCTAHYDRO-5-METHYL-, (3R,5S,8AS)-

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

Density: 0.9±0.1 g/cm3
Boiling Point: 241.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.8±3.0 kJ/mol
Flash Point: 91.0±15.3 °C
Index of Refraction: 1.491
Molar Refractivity: 62.0±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.55
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 1.61
ACD/KOC (pH 7.4): 7.40
Polar Surface Area: 3 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 32.7±5.0 dyne/cm
Molar Volume: 214.1±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0159  (Modified Grain method)
    Subcooled liquid VP: 0.0241 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):  66.99
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  102.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.101E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -2.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5577
   Biowin2 (Non-Linear Model)     :   0.4639
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8110  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5470  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3312
   Biowin6 (MITI Non-Linear Model):   0.1380
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1194
 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):  3.21 Pa (0.0241 mm Hg)
  Log Koa (Koawin est  ): 6.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.34E-007 
       Octanol/air (Koa) model:  1.57E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.37E-005 
       Mackay model           :  7.47E-005 
       Octanol/air (Koa) model:  0.000126 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.4875 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.747 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.42E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7590
      Log Koc:  3.880 

 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 = 2.768 (BCF = 586.6)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  0.000121 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.189  hours
    Half-Life from Model Lake :      206.5  hours   (8.605 days)

 Removal In Wastewater Treatment:
    Total removal:              57.59  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.66  percent
    Total to Air:                2.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.414           3.49         1000       
   Water     18.7            360          1000       
   Soil      73.8            720          1000       
   Sediment  7.14            3.24e+003    0          
     Persistence Time: 468 hr

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