ChemSpider 2D Image | 6,7,8,9,10,11,12,13,14,15-Decahydrocyclododeca[b]quinoline-16-carboxylic acid | C20H25NO2

6,7,8,9,10,11,12,13,14,15-Decahydrocyclododeca[b]quinoline-16-carboxylic acid

  • Molecular FormulaC20H25NO2
  • Average mass311.418 Da
  • Monoisotopic mass311.188538 Da
  • ChemSpider ID1485238

More details:






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

13225-91-7 [RN]
6,7,8,9,10,11,12,13,14,15-Decahydrocyclododeca[b]chinolin-16-carbonsäure [German] [ACD/IUPAC Name]
6,7,8,9,10,11,12,13,14,15-Decahydrocyclododeca[b]quinoline-16-carboxylic acid [ACD/IUPAC Name]
Acide 6,7,8,9,10,11,12,13,14,15-décahydrocyclododéca[b]quinoléine-16-carboxylique [French] [ACD/IUPAC Name]
Cyclododeca[b]quinoline-16-carboxylic acid, 6,7,8,9,10,11,12,13,14,15-decahydro- [ACD/Index Name]
6,7,8,9,10,11,12,13,14,15-Decahydro-5-aza-cyclododeca[b]naphthalene-16-carboxylic acid
6,7,8,9,10,11,12,13,14,15-Decahydro-5-aza-cyclo-dodeca[b]naphthalene-16-carboxylic acid
6,7,8,9,10,11,12,13,14,15-decahydrocyclododeca[2,1-b]quinoline-16-carboxylic a cid
6,7,8,9,10,11,12,13,14,15-decahydrocyclododeca[2,1-b]quinoline-16-carboxylic acid
AC1LZ0LZ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2145/0090057 [DBID]
AG-205/13460039 [DBID]
BAS 01375353 [DBID]
MFCD01923299 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 492.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 251.8±28.7 °C
Index of Refraction: 1.577
Molar Refractivity: 93.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 7.06
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 141.98
ACD/KOC (pH 5.5): 236.31
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 41.71
ACD/KOC (pH 7.4): 69.42
Polar Surface Area: 50 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 282.6±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) =  6.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-009  (Modified Grain method)
    Subcooled liquid VP: 1.23E-007 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):  0.02467
       log Kow used: 6.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37752 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 :   7.18E-011  atm-m3/mole
   Group Method:   4.25E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.874E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.59  (KowWin est)
  Log Kaw used:  -8.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8855
   Biowin2 (Non-Linear Model)     :   0.8969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4491  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2691  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2419
   Biowin6 (MITI Non-Linear Model):   0.1305
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4837
 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):  1.64E-005 Pa (1.23E-007 mm Hg)
  Log Koa (Koawin est  ): 15.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.183 
       Octanol/air (Koa) model:  325 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.869 
       Mackay model           :  0.936 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.2832 E-12 cm3/molecule-sec
      Half-Life =     0.423 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.077 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.33E+004
      Log Koc:  4.865 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.431E+007  hours   (1.013E+006 days)
    Half-Life from Model Lake : 2.652E+008  hours   (1.105E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.55  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.77  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       0.00156         10.2         1000       
   Water     2.09            900          1000       
   Soil      42.5            1.8e+003     1000       
   Sediment  55.4            8.1e+003     0          
     Persistence Time: 3.84e+003 hr




                    

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