ChemSpider 2D Image | Terestigmine | C21H33N3O3

Terestigmine

  • Molecular FormulaC21H33N3O3
  • Average mass375.505 Da
  • Monoisotopic mass375.252197 Da
  • ChemSpider ID154828

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4aS,9aS)-2,3,4,4a,9,9a-Hexahydro-2,4a,9-trimethyl-1,2-oxazino[6,5-b]indol-6-yl heptylcarbamate
(4aS,9aS)-2,4a,9-Trimethyl-2,3,4,4a,9,9a-hexahydro[1,2]oxazino[6,5-b]indol-6-yl heptylcarbamate [ACD/IUPAC Name]
(4aS,9aS)-2,4a,9-Trimethyl-2,3,4,4a,9,9a-hexahydro[1,2]oxazino[6,5-b]indol-6-yl-heptylcarbamat [German] [ACD/IUPAC Name]
147650-57-5 [RN]
9EG92T3EQE
Carbamic acid, N-heptyl-, (4aS,9aS)-2,3,4,4a,9,9a-hexahydro-2,4a,9-trimethyl-1,2-oxazino[6,5-b]indol-6-yl ester [ACD/Index Name]
Heptylcarbamate de (4aS,9aS)-2,4a,9-triméthyl-2,3,4,4a,9,9a-hexahydro[1,2]oxazino[6,5-b]indol-6-yle [French] [ACD/IUPAC Name]
terestigmina [Spanish] [INN]
Terestigmine [INN]
térestigmine [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7555 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.532
Molar Refractivity: 106.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 890.94
ACD/KOC (pH 5.5): 4298.38
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1043.64
ACD/KOC (pH 7.4): 5035.08
Polar Surface Area: 54 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 343.9±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.93E-009  (Modified Grain method)
    Subcooled liquid VP: 5.16E-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):  0.2047
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.37 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 :   3.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.397E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -9.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3676
   Biowin2 (Non-Linear Model)     :   0.0318
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1540  (months      )
   Biowin4 (Primary Survey Model) :   3.3272  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0910
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5399
 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):  6.88E-005 Pa (5.16E-007 mm Hg)
  Log Koa (Koawin est  ): 14.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0436 
       Octanol/air (Koa) model:  231 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.612 
       Mackay model           :  0.777 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.7746 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.556 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.694 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.289E+004
      Log Koc:  4.110 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.216E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.806  years  
  Kb Half-Life at pH 7:      18.059  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.200 (BCF = 1586)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.72E+008  hours   (1.55E+007 days)
    Half-Life from Model Lake : 4.058E+009  hours   (1.691E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       3.67e-005       1.11         1000       
   Water     5.88            1.44e+003    1000       
   Soil      73.2            2.88e+003    1000       
   Sediment  20.9            1.3e+004     0          
     Persistence Time: 3.59e+003 hr

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