ChemSpider 2D Image | Bellaradine | C13H24N2O

Bellaradine

  • Molecular FormulaC13H24N2O
  • Average mass224.342 Da
  • Monoisotopic mass224.188858 Da
  • ChemSpider ID389876

More details:






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

(R*,S*)-1,3-Bis(1-methyl-2-pyrrolidinyl)-2-propanone
1,3-Bis(1-methyl-2-pyrrolidinyl)-2-propanone
1,3-Bis(1-methyl-2-pyrrolidinyl)aceton [German] [ACD/IUPAC Name]
1,3-Bis(1-methyl-2-pyrrolidinyl)acetone [ACD/IUPAC Name]
1,3-Bis(1-méthyl-2-pyrrolidinyl)acétone [French] [ACD/IUPAC Name]
1,3-Bis(1-methylpyrrolidin-2-yl)acetone
1,3-bis(1-methylpyrrolidin-2-yl)propan-2-one
2-Propanone, 1,3-bis(1-methyl-2-pyrrolidinyl)- [ACD/Index Name]
2-Propanone, 1,3-bis(1-methyl-2-pyrrolidinyl)-, (R*,S*)-
454-14-8 [RN]
More...

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

C06521 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1650 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 70 C; End T: 300 C; CAS no: 454148; Active phase: DB-1; Carrier gas: He; Data type: Kovats RI; Authors: Jenett-Siems, K.; Weigl, R.; Bohm, A.; Mann, P.; Tofern-Reblin, B.; Ott, S.C.; Ghomian, A.; Kaloga, M.; Siems, K.; Witte, L.; Hilker, M.; Muller, F.; Eich, E., Chemotaxonomy of the pantropical genus Merremia (Convolvulaceae) based on the distribution of tropane alkaloids, Phytochemistry, 66, 2005, 1448-1464.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1650 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.317 mm; Column length: 15 m; Column type: Capillary; Description: 100 0C (2 min) ^ 15 0C/min -> 250 0C ^ 25 0C/min -> 300 0C (5 min); CAS no: 454148; Active phase: OV-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ei-Shazly, A.; Wink M., Tropane and pyrrolidine alkaloids from Convolvulus lanatus Vahl, Z. Naturforsch. C:, 63(5-6), 2008, 321-325., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 300 C; Start time: 3 min; CAS no: 454148; Active phase: OV-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Zayed, R.; Wink, M., Induction of tropane alkaloid formation in transformed root cultures of Brugmansia suaveolens (Solanaceae), Z. Naturforsch. C:, 59(11-12), 2004, 863-867., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 70 C; End T: 300 C; CAS no: 454148; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Tofern, B.; Kaloga, M.; Witte, L.; Hartmann, T.; Eich, E., Occurrence of loline alkaloids in Argyreia mollis (Convolvulaceae), Phytochemistry, 51, 1999, 1177-1180.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 312.4±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 118.0±13.3 °C
Index of Refraction: 1.489
Molar Refractivity: 65.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.72
ACD/LogD (pH 5.5): -3.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 24 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 226.8±3.0 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) =  0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000284  (Modified Grain method)
    Subcooled liquid VP: 0.00132 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):  7.576e+004
       log Kow used: 0.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7115e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.107E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.75  (KowWin est)
  Log Kaw used:  -9.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2370
   Biowin2 (Non-Linear Model)     :   0.0062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1713  (months      )
   Biowin4 (Primary Survey Model) :   2.9258  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2357
   Biowin6 (MITI Non-Linear Model):   0.0607
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4539
 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):  0.176 Pa (0.00132 mm Hg)
  Log Koa (Koawin est  ): 10.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-005 
       Octanol/air (Koa) model:  0.0026 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000615 
       Mackay model           :  0.00136 
       Octanol/air (Koa) model:  0.172 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 264.3266 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.135 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  508.2
      Log Koc:  2.706 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.746E+007  hours   (2.811E+006 days)
    Half-Life from Model Lake : 7.359E+008  hours   (3.066E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000143        0.971        1000       
   Water     45.7            1.44e+003    1000       
   Soil      54.2            2.88e+003    1000       
   Sediment  0.0939          1.3e+004     0          
     Persistence Time: 1.24e+003 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form