ChemSpider 2D Image | 2-Pivaloyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridine-10-carboxylic acid | C18H20N2O3

2-Pivaloyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridine-10-carboxylic acid

  • Molecular FormulaC18H20N2O3
  • Average mass312.363 Da
  • Monoisotopic mass312.147400 Da
  • ChemSpider ID3304267

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

2-(2,2-Dimethylpropanoyl)-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-10-carbonsäure [German] [ACD/IUPAC Name]
2-(2,2-Dimethylpropanoyl)-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridine-10-carboxylic acid [ACD/IUPAC Name]
2-(tert-Butylcarbonyl)-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
2-Pivaloyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
887432-93-1 [RN]
Acide 2-(2,2-diméthylpropanoyl)-1,2,3,4-tétrahydrobenzo[b][1,6]naphtyridine-10-carboxylique [French] [ACD/IUPAC Name]
Benzo[b][1,6]naphthyridine-10-carboxylic acid, 2-(2,2-dimethyl-1-oxopropyl)-1,2,3,4-tetrahydro- [ACD/Index Name]
[1,6]naphthyridine-10-carboxylic acid
[887432-93-1] [RN]
2-(2,2-DIMETHYLPROPANOYL)-1H,2H,3H,4H-BENZO[B]1,6-NAPHTHYRIDINE-10-CARBOXYLIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Peakdale1_002800 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 532.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 275.7±30.1 °C
Index of Refraction: 1.627
Molar Refractivity: 87.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.61
ACD/LogD (pH 7.4): 0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.04
Polar Surface Area: 71 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 248.0±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.71E-010  (Modified Grain method)
    Subcooled liquid VP: 5.66E-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):  50.54
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  118.75 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 :   1.27E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.457E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -15.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8566
   Biowin2 (Non-Linear Model)     :   0.9269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2556  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3883  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2965
   Biowin6 (MITI Non-Linear Model):   0.0966
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6700
 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):  7.55E-006 Pa (5.66E-008 mm Hg)
  Log Koa (Koawin est  ): 17.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.398 
       Octanol/air (Koa) model:  2.43E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.935 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.9607 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.381 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3533
      Log Koc:  3.548 

 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: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.148E+013  hours   (3.395E+012 days)
    Half-Life from Model Lake : 8.889E+014  hours   (3.704E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       2.26e-009       6.76         1000       
   Water     14.3            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  0.176           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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