ChemSpider 2D Image | 5'-Azido-5',8',8'-trimethyl-5',6',7',8'-tetrahydro-2,2'-binaphthalene-6-carboxylic acid | C24H23N3O2

5'-Azido-5',8',8'-trimethyl-5',6',7',8'-tetrahydro-2,2'-binaphthalene-6-carboxylic acid

  • Molecular FormulaC24H23N3O2
  • Average mass385.458 Da
  • Monoisotopic mass385.179016 Da
  • ChemSpider ID110951

More details:






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

[2,2'-Binaphthalene]-6-carboxylic acid, 5'-azido-5',6',7',8'-tetrahydro-5',8',8'-trimethyl- [ACD/Index Name]
5'-Azido-5',8',8'-trimethyl-5',6',7',8'-tetrahydro-2,2'-binaphthalene-6-carboxylic acid [ACD/IUPAC Name]
5'-Azido-5',8',8'-trimethyl-5',6',7',8'-tetrahydro-2,2'-binaphthalin-6-carbonsäure [German] [ACD/IUPAC Name]
Acide 5'-azido-5',8',8'-triméthyl-5',6',7',8'-tétrahydro-2,2'-binaphtalène-6-carboxylique [French] [ACD/IUPAC Name]
(2,2'-Binaphthalene)-6-carboxylic acid, 5'-azido-5',6',7',8'-tetrahydro-5',8',8'-trimethyl-
101705-41-3 [RN]
6-(5-AZIDO-5,6,7,8-TETRAHYDRO-5,8,8-TRIMETHYL-2-NAPHTHALENYL)-2- NAPHTHALENECARBOXYLIC ACID
6-(5-azido-5,6,7,8-tetrahydro-5,8,8-trimethyl-2-naphthalenyl)-2-naphthalenecarboxylic acid
Azidoretinoid 2

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.23
ACD/LogD (pH 5.5): 5.79
ACD/BCF (pH 5.5): 7186.85
ACD/KOC (pH 5.5): 8527.12
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 196.71
ACD/KOC (pH 7.4): 233.40
Polar Surface Area: 50 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  702.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.99E-017  (Modified Grain method)
    Subcooled liquid VP: 1.44E-013 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):  74.58
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00030566 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 :   2.03E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.812E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -15.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3726
   Biowin2 (Non-Linear Model)     :   0.0292
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0087  (months      )
   Biowin4 (Primary Survey Model) :   2.9910  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1739
   Biowin6 (MITI Non-Linear Model):   0.0220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2764
 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):  1.92E-011 Pa (1.44E-013 mm Hg)
  Log Koa (Koawin est  ): 16.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E+005 
       Octanol/air (Koa) model:  8.93E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.0522 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.565 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.895000 E-17 cm3/molecule-sec
      Half-Life =     0.116 Days (at 7E11 mol/cm3)
      Half-Life =      2.780 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    :  7967
      Log Koc:  3.901 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.67E+013  hours   (2.362E+012 days)
    Half-Life from Model Lake : 6.185E+014  hours   (2.577E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.00256         0.804        1000       
   Water     35.5            1.44e+003    1000       
   Soil      64.5            2.88e+003    1000       
   Sediment  0.09            1.3e+004     0          
     Persistence Time: 1.42e+003 hr




                    

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