ChemSpider 2D Image | atiprosin | C20H29N3

atiprosin

  • Molecular FormulaC20H29N3
  • Average mass311.464 Da
  • Monoisotopic mass311.236145 Da
  • ChemSpider ID64808
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(4aR,12bS)-1-Ethyl-4-isopropyl-12-methyl-1,2,3,4,4a,5,6,12b-octahydropyrazino[2',3':3,4]pyrido[1,2-a]indol [German] [ACD/IUPAC Name]
(4aR,12bS)-1-Ethyl-4-isopropyl-12-methyl-1,2,3,4,4a,5,6,12b-octahydropyrazino[2',3':3,4]pyrido[1,2-a]indole [ACD/IUPAC Name]
(4aR,12bS)-1-Éthyl-4-isopropyl-12-méthyl-1,2,3,4,4a,5,6,12b-octahydropyrazino[2',3':3,4]pyrido[1,2-a]indole [French] [ACD/IUPAC Name]
89303-63-9 [RN]
89303-64-0 [RN]
atiprosin
Pyrazino[2',3':3,4]pyrido[1,2-a]indole, 1-ethyl-1,2,3,4,4a,5,6,12b-octahydro-12-methyl-4-(1-methylethyl)-, (4aR,12bS)- [ACD/Index Name]
trans-1-Ethyl-1,2,3,4,4a,5,6,12b-octahydro-12-methyl-4-(1-methylethyl)-pyrazino[2',3':3,4]pyrido[1,2-a]indole
Atiprosina [Spanish]
Atiprosine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 461.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 232.9±28.7 °C
Index of Refraction: 1.628
Molar Refractivity: 95.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.67
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.68
Polar Surface Area: 11 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 40.5±7.0 dyne/cm
Molar Volume: 269.4±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-007  (Modified Grain method)
    Subcooled liquid VP: 3.89E-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):  128.4
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.939 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.862E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -9.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.151
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2434
   Biowin2 (Non-Linear Model)     :   0.0051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9264  (months      )
   Biowin4 (Primary Survey Model) :   2.7538  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2283
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8532
 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):  0.000519 Pa (3.89E-006 mm Hg)
  Log Koa (Koawin est  ): 13.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00578 
       Octanol/air (Koa) model:  3.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.173 
       Mackay model           :  0.316 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 432.7834 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.794 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.245 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.257E+005
      Log Koc:  5.796 

 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 = 1.934 (BCF = 85.92)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.276E+008  hours   (9.483E+006 days)
    Half-Life from Model Lake : 2.483E+009  hours   (1.035E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       2.79e-005       0.593        1000       
   Water     9.36            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.659           1.3e+004     0          
     Persistence Time: 2.81e+003 hr




                    

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