ChemSpider 2D Image | 3-[(Methyl{3-[(9-oxo-9H-xanthen-3-yl)oxy]propyl}amino)methyl]phenyl methylcarbamate | C26H26N2O5

3-[(Methyl{3-[(9-oxo-9H-xanthen-3-yl)oxy]propyl}amino)methyl]phenyl methylcarbamate

  • Molecular FormulaC26H26N2O5
  • Average mass446.495 Da
  • Monoisotopic mass446.184174 Da
  • ChemSpider ID8941105

More details:

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

3-[(Methyl{3-[(9-oxo-9H-xanthen-3-yl)oxy]propyl}amino)methyl]phenyl methylcarbamate [ACD/IUPAC Name]
3-[(Methyl{3-[(9-oxo-9H-xanthen-3-yl)oxy]propyl}amino)methyl]phenyl-methylcarbamat [German] [ACD/IUPAC Name]
9H-Xanthen-9-one, 3-[3-[methyl[[3-[[(methylamino)carbonyl]oxy]phenyl]methyl]amino]propoxy]- [ACD/Index Name]
Méthylcarbamate de 3-[(méthyl{3-[(9-oxo-9H-xanthén-3-yl)oxy]propyl}amino)méthyl]phényle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL340427/
xanthostigmine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 601.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 317.7±31.5 °C
Index of Refraction: 1.608
Molar Refractivity: 123.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 10.46
ACD/KOC (pH 5.5): 39.12
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 533.85
ACD/KOC (pH 7.4): 1996.88
Polar Surface Area: 77 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 358.0±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-012  (Modified Grain method)
    Subcooled liquid VP: 5.59E-010 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):  24.15
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5937 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.839E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -14.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2006
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8217  (months      )
   Biowin4 (Primary Survey Model) :   3.1543  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2524
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7824
 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):  7.45E-008 Pa (5.59E-010 mm Hg)
  Log Koa (Koawin est  ): 18.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40.3 
       Octanol/air (Koa) model:  4.78E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 332.2572 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.178 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.925000 E-17 cm3/molecule-sec
      Half-Life =     0.233 Days (at 7E11 mol/cm3)
      Half-Life =      5.585 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1884
      Log Koc:  3.275 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.680E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.714  days   
  Kb Half-Life at pH 7:      17.143  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.003 (BCF = 10.07)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.929E+013  hours   (2.054E+012 days)
    Half-Life from Model Lake : 5.377E+014  hours   (2.24E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       3.19e-007       0.679        1000       
   Water     9.64            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.502           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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