ChemSpider 2D Image | AZD1305 | C22H31FN4O4

AZD1305

  • Molecular FormulaC22H31FN4O4
  • Average mass434.504 Da
  • Monoisotopic mass434.232941 Da
  • ChemSpider ID13080567

More details:

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

(2-{7-[2-(4-Cyano-2-fluorophénoxy)éthyl]-9-oxa-3,7-diazabicyclo[3.3.1]non-3-yl}éthyl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
1,1-Dimethylethyl N-[2-[7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]non-3-yl]ethyl]carbamate
2-Methyl-2-propanyl (2-{7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]non-3-yl}ethyl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(2-{7-[2-(4-cyan-2-fluorphenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]non-3-yl}ethyl)carbamat [German] [ACD/IUPAC Name]
872045-91-5 [RN]
AZD1305
AZD-1305
Carbamic acid, N-[2-[7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]non-3-yl]ethyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
(2-{7-[2-(4-Cyano-2-fluoro-phenoxy)-ethyl]-9-oxa-3,7-diaza-bicyclo[3.3.1]non-3-yl}-ethyl)-carbamic acid tert-butyl ester
CZO834LXQM
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 586.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.6±3.0 kJ/mol
Flash Point: 308.7±30.1 °C
Index of Refraction: 1.565
Molar Refractivity: 113.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.01
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 25.94
ACD/KOC (pH 7.4): 288.04
Polar Surface Area: 87 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 52.8±5.0 dyne/cm
Molar Volume: 348.7±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-010  (Modified Grain method)
    Subcooled liquid VP: 2.44E-008 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):  493.7
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2907.8 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 :   1.72E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.791E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -18.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6927
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9144  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7007  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1130
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5493
 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):  3.25E-006 Pa (2.44E-008 mm Hg)
  Log Koa (Koawin est  ): 19.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.922 
       Octanol/air (Koa) model:  1.24E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 271.7366 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.340 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8372
      Log Koc:  3.923 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.811E-006  L/mol-sec
  Kb Half-Life at pH 8:    2238.680  years  
  Kb Half-Life at pH 7: 2.239E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.490 (BCF = 3.093)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.096E+016  hours   (2.956E+015 days)
    Half-Life from Model Lake : 7.741E+017  hours   (3.225E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       5.73e-012       0.945        1000       
   Water     36              4.32e+003    1000       
   Soil      63.9            8.64e+003    1000       
   Sediment  0.0971          3.89e+004    0          
     Persistence Time: 2.13e+003 hr

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