ChemSpider 2D Image | Actisomide | C23H35N3O

Actisomide

  • Molecular FormulaC23H35N3O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5293118

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(±)-cis-4-(2-(Diisopropylamino)ethyl)-4,4a,5,6,7,8-hexahydro-1-methyl-4-phenyl-3H-pyrido[1,2-c]pyrimidin-3-one
(4R,4aR)-4-[2-(Diisopropylamino)ethyl]-1-methyl-4-phenyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidin-3-on [German] [ACD/IUPAC Name]
(4R,4aR)-4-[2-(Diisopropylamino)ethyl]-1-methyl-4-phenyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidin-3-one [ACD/IUPAC Name]
(4R,4aR)-4-[2-(Diisopropylamino)éthyl]-1-méthyl-4-phényl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidin-3-one [French] [ACD/IUPAC Name]
3H-Pyrido[1,2-c]pyrimidin-3-one, 4-[2-[bis(1-methylethyl)amino]ethyl]-4,4a,5,6,7,8-hexahydro-1-methyl-4-phenyl-, (4R,4aR)- [ACD/Index Name]
96914-39-5 [RN]
Actisomide [USAN] [Wiki]
cis-(±)-4-(2-(Bis(1-methylethyl)amino)ethyl)-1-methyl-4-phenyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidin-3-one
IJQ29N87NR
UNII:IJQ29N87NR
More...

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

5944 [DBID]
D02762 [DBID]
SC 36602 [DBID]
SC-36602 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-009  (Modified Grain method)
    Subcooled liquid VP: 1.65E-007 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):  0.3932
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.155 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.055E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -10.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3105
   Biowin2 (Non-Linear Model)     :   0.0123
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9376  (months      )
   Biowin4 (Primary Survey Model) :   2.8780  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2725
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9502
 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):  2.2E-005 Pa (1.65E-007 mm Hg)
  Log Koa (Koawin est  ): 15.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.136 
       Octanol/air (Koa) model:  769 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.831 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.8513 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.558 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.295E+006
      Log Koc:  6.724 

 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 = 2.978 (BCF = 949.6)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.7E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.395E+009  hours   (9.978E+007 days)
    Half-Life from Model Lake : 2.612E+010  hours   (1.089E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       1.58e-005       1.12         1000       
   Water     6.93            1.44e+003    1000       
   Soil      80.1            2.88e+003    1000       
   Sediment  13              1.3e+004     0          
     Persistence Time: 3.28e+003 hr

Click to predict properties on the Chemicalize site


Advertisement