ChemSpider 2D Image | 1,8-Naphthyridin-2(1H)-one, 3-(4-(acetyloxy)butyl)-1-phenyl- | C20H20N2O3

1,8-Naphthyridin-2(1H)-one, 3-(4-(acetyloxy)butyl)-1-phenyl-

  • Molecular FormulaC20H20N2O3
  • Average mass336.384 Da
  • Monoisotopic mass336.147400 Da
  • ChemSpider ID170378

More details:

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

(1-Phenyl-1,2-dihydro-2-oxo-1,8-naphthyridin-3-yl)-4-acetoxybutane
1,8-Naphthyridin-2(1H)-one, 3-(4-(acetyloxy)butyl)-1-phenyl-
1,8-Naphthyridin-2(1H)-one, 3-[4-(acetyloxy)butyl]-1-phenyl- [ACD/Index Name]
4-(2-Oxo-1-phenyl-1,2-dihydro-1,8-naphthyridin-3-yl)butyl acetate [ACD/IUPAC Name]
4-(2-Oxo-1-phenyl-1,2-dihydro-1,8-naphthyridin-3-yl)butyl-acetat [German] [ACD/IUPAC Name]
Acétate de 4-(2-oxo-1-phényl-1,2-dihydro-1,8-naphtyridin-3-yl)butyle [French] [ACD/IUPAC Name]
1,8-NAPHTHYRIDIN-2(1H)-ONE,3-[4-(ACETYLOXY)BUTYL]-1-PHENYL-
113206-32-9 [RN]
UP 5145-52
UP-5145-52

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

Density: 1.2±0.1 g/cm3
Boiling Point: 509.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 261.9±30.1 °C
Index of Refraction: 1.586
Molar Refractivity: 93.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 93.55
ACD/KOC (pH 5.5): 896.29
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 93.57
ACD/KOC (pH 7.4): 896.47
Polar Surface Area: 60 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 279.6±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.95E-010  (Modified Grain method)
    Subcooled liquid VP: 6.5E-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):  1.136
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.913 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.098E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -11.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9452
   Biowin2 (Non-Linear Model)     :   0.9943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3496  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7829  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4182
   Biowin6 (MITI Non-Linear Model):   0.1699
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4867
 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):  8.67E-006 Pa (6.5E-008 mm Hg)
  Log Koa (Koawin est  ): 16.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.346 
       Octanol/air (Koa) model:  4.56E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.926 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.9018 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.522 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.565E+004
      Log Koc:  4.194 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.025E-001  L/mol-sec
  Kb Half-Life at pH 8:      78.232  days   
  Kb Half-Life at pH 7:       2.142  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.743 (BCF = 553.2)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.76E+010  hours   (1.15E+009 days)
    Half-Life from Model Lake : 3.011E+011  hours   (1.255E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       5.22e-006       1.44         1000       
   Water     10.1            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  7.06            8.1e+003     0          
     Persistence Time: 1.98e+003 hr

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