ChemSpider 2D Image | Alchorneine | C12H19N3O

Alchorneine

  • Molecular FormulaC12H19N3O
  • Average mass221.299 Da
  • Monoisotopic mass221.152817 Da
  • ChemSpider ID188607
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-2-Isopropenyl-1-methoxy-7,7-dimethyl-1,2,3,7-tetrahydroimidazo[1,2-a]pyrimidin [German] [ACD/IUPAC Name]
(2R)-2-Isopropenyl-1-methoxy-7,7-dimethyl-1,2,3,7-tetrahydroimidazo[1,2-a]pyrimidine [ACD/IUPAC Name]
(2R)-2-Isopropényl-1-méthoxy-7,7-diméthyl-1,2,3,7-tétrahydroimidazo[1,2-a]pyrimidine [French] [ACD/IUPAC Name]
Alchorneine [Wiki]
Imidazo[1,2-a]pyrimidine, 1,2,3,7-tetrahydro-1-methoxy-7,7-dimethyl-2-(1-methylethenyl)-, (2R)- [ACD/Index Name]
(2r)-1-methoxy-7,7-dimethyl-2-(prop-1-en-2-yl)-1,2,3,7-tetrahydroimidazo[1,2-a]pyrimidine
(R)-1-Methoxy-7,7-dimethyl-2-(prop-1-en-2-yl)-1,2,3,7-tetrahydroimidazo[1,2-a]pyrimidine
28340-21-8 [RN]
IMIDAZO[1,2-A]PYRIMIDINE,1,2,3,7-TETRAHYDRO-1-METHOXY-7,7-DIMETHYL-2-(1-METHYLETHENYL)-, (2R)-

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

C10566 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 272.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.1±3.0 kJ/mol
Flash Point: 118.6±30.1 °C
Index of Refraction: 1.552
Molar Refractivity: 64.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 2.60
ACD/KOC (pH 5.5): 59.22
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 4.42
ACD/KOC (pH 7.4): 100.53
Polar Surface Area: 28 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 34.9±7.0 dyne/cm
Molar Volume: 202.6±7.0 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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000541  (Modified Grain method)
    Subcooled liquid VP: 0.00304 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):  1024
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11309 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.08E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.538E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -7.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4583
   Biowin2 (Non-Linear Model)     :   0.1350
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4980  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3750  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1799
   Biowin6 (MITI Non-Linear Model):   0.0405
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1911
 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):  0.405 Pa (0.00304 mm Hg)
  Log Koa (Koawin est  ): 9.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.4E-006 
       Octanol/air (Koa) model:  0.000713 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000267 
       Mackay model           :  0.000592 
       Octanol/air (Koa) model:  0.054 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.7755 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.718 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.375000 E-17 cm3/molecule-sec
      Half-Life =     0.833 Days (at 7E11 mol/cm3)
      Half-Life =     20.003 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00043 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9126
      Log Koc:  3.960 

 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 = 0.670 (BCF = 4.68)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.08E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.715E+006  hours   (7.144E+004 days)
    Half-Life from Model Lake :  1.87E+007  hours   (7.793E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.00497         1.34         1000       
   Water     27.7            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.26e+003 hr




                    

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