ChemSpider 2D Image | quilostigmine | C23H27N3O2

quilostigmine

  • Molecular FormulaC23H27N3O2
  • Average mass377.479 Da
  • Monoisotopic mass377.210327 Da
  • ChemSpider ID116784

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3aS,8aR)-1,2,3,3a,8,8a-Hexahydro-1,3a,8-trimethylpyrrolo(2,3-b)indol-5-yl 3,4-dihydro-2(1H)-isoquinolinecarboxylate
(3aS,8aR)-1,2,3,3a,8,8a-Hexahydro-1,3a,8-trimethylpyrrolo[2,3-b]indol-5-yl 3,4-Dihydro-2(1H)-isoquinolinecarboxylate
(3aS,8aR)-1,3a,8-Trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl 3,4-dihydro-2(1H)-isoquinolinecarboxylate [ACD/IUPAC Name]
(3aS,8aR)-1,3a,8-Trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl 3,4-dihydroisoquinoline-2(1H)-carboxylate
(3aS,8aR)-1,3a,8-Trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl-3,4-dihydro-2(1H)-isochinolincarboxylat [German] [ACD/IUPAC Name]
139314-01-5 [RN]
2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-, (3aS,8aR)-1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethylpyrrolo[2,3-b]indol-5-yl ester [ACD/Index Name]
2L1YNO4SQJ
3,4-Dihydro-2(1H)-isoquinoléinecarboxylate de (3aS,8aR)-1,3a,8-triméthyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yle [French] [ACD/IUPAC Name]
3,4-Dihydro-2(1H)-isoquinolinecarboxylic Acid (3aS-cis)-1,2,3,3a,8,8a-Hexahydro-1,3a,8-trimethylpyrrolo[2,3-b]indol-5-yl Ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7568 [DBID]
HP 290 [DBID]
NXX 066 [DBID]
D03823 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 535.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 277.8±30.1 °C
Index of Refraction: 1.618
Molar Refractivity: 108.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 2.13
ACD/KOC (pH 5.5): 12.11
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 108.43
ACD/KOC (pH 7.4): 617.51
Polar Surface Area: 36 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 310.6±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-009  (Modified Grain method)
    Subcooled liquid VP: 2.09E-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):  166.2
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  201.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.832E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -9.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1076
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5217  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6988  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5435
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9386
 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):  2.79E-005 Pa (2.09E-007 mm Hg)
  Log Koa (Koawin est  ): 12.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  1.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.795 
       Mackay model           :  0.896 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 437.3061 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.610 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 0.846 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.549E+005
      Log Koc:  5.550 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.900E-010  L/mol-sec
  Kb Half-Life at pH 8: 5.631E+007  years  
  Kb Half-Life at pH 7: 5.631E+008  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.475 (BCF = 29.84)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.278E+008  hours   (1.366E+007 days)
    Half-Life from Model Lake : 3.576E+009  hours   (1.49E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       5.21e-005       0.575        1000       
   Water     8.27            4.32e+003    1000       
   Soil      91.6            8.64e+003    1000       
   Sediment  0.15            3.89e+004    0          
     Persistence Time: 5.88e+003 hr

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