ChemSpider 2D Image | sofinicline | C10H11Cl2N3

sofinicline

  • Molecular FormulaC10H11Cl2N3
  • Average mass244.120 Da
  • Monoisotopic mass243.033005 Da
  • ChemSpider ID8306563

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,5S)-3-(5,6-Dichlor-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptan [German] [ACD/IUPAC Name]
(1S,5S)-3-(5,6-Dichloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane [ACD/IUPAC Name]
(1S,5S)-3-(5,6-Dichloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane [French] [ACD/IUPAC Name]
(1S,5S)-3-(5,6-dichloropyridin-3-yl)-3,6-diazabicyclo[3.2.0]heptane
3,6-Diazabicyclo[3.2.0]heptane, 3-(5,6-dichloro-3-pyridinyl)-, (1S,5S)- [ACD/Index Name]
799279-80-4 [RN]
sofiniclina [Spanish] [INN]
sofinicline [INN] [USAN]
sofinicline [French] [INN]
sofiniclinum [Latin] [INN]
More...

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

9091 [DBID]
A-422894.0 [DBID]
ABT-894 [DBID]
ABT 894 [DBID]
CHEMBL238465 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 417.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.1±3.0 kJ/mol
    Flash Point: 206.2±28.7 °C
    Index of Refraction: 1.612
    Molar Refractivity: 60.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.02
    ACD/LogD (pH 5.5): -0.97
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.37
    Polar Surface Area: 28 Å2
    Polarizability: 23.9±0.5 10-24cm3
    Surface Tension: 51.6±3.0 dyne/cm
    Molar Volume: 173.6±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000284 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):  1.271e+004
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2946e+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 :   3.01E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.344E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -7.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0605
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8020  (months      )
   Biowin4 (Primary Survey Model) :   2.9014  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0137
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6970
 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):  0.0379 Pa (0.000284 mm Hg)
  Log Koa (Koawin est  ): 9.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.92E-005 
       Octanol/air (Koa) model:  0.000676 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00285 
       Mackay model           :  0.0063 
       Octanol/air (Koa) model:  0.0513 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.9173 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.991 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00458 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1577
      Log Koc:  3.198 

 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 = 0.481 (BCF = 3.03)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.039E+006  hours   (1.266E+005 days)
    Half-Life from Model Lake : 3.315E+007  hours   (1.381E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.0027          5.98         1000       
   Water     34              1.44e+003    1000       
   Soil      65.9            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.5e+003 hr

    Click to predict properties on the Chemicalize site


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