ChemSpider 2D Image | Ladostigil | C16H20N2O2

Ladostigil

  • Molecular FormulaC16H20N2O2
  • Average mass272.342 Da
  • Monoisotopic mass272.152466 Da
  • ChemSpider ID181005
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3R)-3-(2-Propin-1-ylamino)-2,3-dihydro-1H-inden-5-yl-ethyl(methyl)carbamat [German] [ACD/IUPAC Name]
(3R)-3-(2-Propyn-1-ylamino)-2,3-dihydro-1H-inden-5-yl ethyl(methyl)carbamate [ACD/IUPAC Name]
(3R)-3-(prop-2-yn-1-ylamino)-2,3-dihydro-1H-inden-5-yl ethyl(methyl)carbamate
(3R)-3-(Prop-2-ynylamino)indan-5-yl ethyl(methyl)carbamate
Carbamic acid, N-ethyl-N-methyl-, (3R)-2,3-dihydro-3-(2-propyn-1-ylamino)-1H-inden-5-yl ester [ACD/Index Name]
Éthyl(méthyl)carbamate de (3R)-3-(2-propyn-1-ylamino)-2,3-dihydro-1H-indén-5-yle [French] [ACD/IUPAC Name]
ladostigil [French] [INN]
Ladostigil [INN]
ladostigilo [Spanish] [INN]
ladostigilum [Latin] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TV-3326 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 412.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.5±3.0 kJ/mol
Flash Point: 203.2±28.7 °C
Index of Refraction: 1.573
Molar Refractivity: 78.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 1.25
ACD/KOC (pH 5.5): 16.07
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 24.79
ACD/KOC (pH 7.4): 319.74
Polar Surface Area: 42 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 49.3±5.0 dyne/cm
Molar Volume: 237.3±5.0 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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.12E-006  (Modified Grain method)
    Subcooled liquid VP: 6.37E-005 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):  1242
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1104.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.52E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.477E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -8.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8513
   Biowin2 (Non-Linear Model)     :   0.7791
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5750  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6917  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0618
   Biowin6 (MITI Non-Linear Model):   0.0203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4851
 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):  0.00849 Pa (6.37E-005 mm Hg)
  Log Koa (Koawin est  ): 10.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000353 
       Octanol/air (Koa) model:  0.0214 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0126 
       Mackay model           :  0.0275 
       Octanol/air (Koa) model:  0.631 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 322.1707 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.904 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.206750 E-17 cm3/molecule-sec
      Half-Life =     0.140 Days (at 7E11 mol/cm3)
      Half-Life =      3.351 Hrs
   Fraction sorbed to airborne particulates (phi): 0.02 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.039E+004
      Log Koc:  4.016 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.724E-008  L/mol-sec
  Kb Half-Life at pH 8: 3.837E+005  years  
  Kb Half-Life at pH 7: 3.837E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.249 (BCF = 17.76)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.015E+007  hours   (4.229E+005 days)
    Half-Life from Model Lake : 1.107E+008  hours   (4.613E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       0.000775        0.644        1000       
   Water     15.9            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  0.138           8.1e+003     0          
     Persistence Time: 1.63e+003 hr




                    

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