ChemSpider 2D Image | {(10S)-3-[3-(2-Pyridinylamino)propoxy]-10,11-dihydro-5H-dibenzo[a,d][7]annulen-10-yl}acetic acid | C25H26N2O3

{(10S)-3-[3-(2-Pyridinylamino)propoxy]-10,11-dihydro-5H-dibenzo[a,d][7]annulen-10-yl}acetic acid

  • Molecular FormulaC25H26N2O3
  • Average mass402.486 Da
  • Monoisotopic mass402.194336 Da
  • ChemSpider ID8128568
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

{(10S)-3-[3-(2-Pyridinylamino)propoxy]-10,11-dihydro-5H-dibenzo[a,d][7]annulen-10-yl}acetic acid [ACD/IUPAC Name]
{(10S)-3-[3-(2-Pyridinylamino)propoxy]-10,11-dihydro-5H-dibenzo[a,d][7]annulen-10-yl}essigsäure [German] [ACD/IUPAC Name]
{(10S)-3-[3-(pyridin-2-ylamino)propoxy]-10,11-dihydro-5H-dibenzo[a,d][7]annulen-10-yl}acetic acid
5H-Dibenzo[a,d]cycloheptene-10-acetic acid, 10,11-dihydro-3-[3-(2-pyridinylamino)propoxy]-, (10S)- [ACD/Index Name]
Acide {(10S)-3-[3-(2-pyridinylamino)propoxy]-10,11-dihydro-5H-dibenzo[a,d][7]annulén-10-yl}acétique [French] [ACD/IUPAC Name]
{(S)-3-[3-(Pyridin-2-ylamino)-propoxy]-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-10-yl}-acetic acid
{3-[3-(Pyridin-2-ylamino)-propoxy]-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-10-yl}-acetic acid
2-[(9S)-14-[3-(pyridin-2-ylamino)propoxy]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yl]acetic acid
CHEMBL288493
SB-265123

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

Density: 1.2±0.1 g/cm3
Boiling Point: 644.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.0±3.0 kJ/mol
Flash Point: 343.8±31.5 °C
Index of Refraction: 1.628
Molar Refractivity: 117.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 62.10
ACD/KOC (pH 5.5): 186.95
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 9.05
ACD/KOC (pH 7.4): 27.24
Polar Surface Area: 71 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 330.1±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) =  5.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-012  (Modified Grain method)
    Subcooled liquid VP: 8.24E-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):  0.004479
       log Kow used: 5.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4476 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.552E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.98  (KowWin est)
  Log Kaw used:  -15.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5362
   Biowin2 (Non-Linear Model)     :   0.1639
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0425  (months      )
   Biowin4 (Primary Survey Model) :   3.3970  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1332
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2934
 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):  1.1E-007 Pa (8.24E-010 mm Hg)
  Log Koa (Koawin est  ): 21.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.3 
       Octanol/air (Koa) model:  2.91E+008 
   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 = 107.1371 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.198 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.371E+005
      Log Koc:  5.137 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.750 (BCF = 5.623)
       log Kow used: 5.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.963E+013  hours   (2.484E+012 days)
    Half-Life from Model Lake : 6.505E+014  hours   (2.71E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              92.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.30  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       8.96e-008       2.4          1000       
   Water     2.44            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  46.9            1.3e+004     0          
     Persistence Time: 5.19e+003 hr




                    

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