ChemSpider 2D Image | (2,2-Dimethyl-1-oxopropoxy)methyl 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylate | C24H30FN3O6

(2,2-Dimethyl-1-oxopropoxy)methyl 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylate

  • Molecular FormulaC24H30FN3O6
  • Average mass475.510 Da
  • Monoisotopic mass475.211853 Da
  • ChemSpider ID171065

More details:

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

(2,2-Dimethyl-1-oxopropoxy)methyl 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylate
[(2,2-Dimethylpropanoyl)oxy]methyl 9-fluoro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylate [ACD/IUPAC Name]
[(2,2-Dimethylpropanoyl)oxy]methyl-9-fluor-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]chinolin-6-carboxylat [German] [ACD/IUPAC Name]
150871-00-4 [RN]
7H-1,4-Oxazino[2,3,4-ij]quinoline-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester [ACD/Index Name]
7H-Pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl)-7-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, (±)-
9-Fluoro-3-méthyl-10-(4-méthyl-1-pipérazinyl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoléine-6-carboxylate de [(2,2-diméthylpropanoyl)oxy]méthyle [French] [ACD/IUPAC Name]
Ofloxacin pivaloyloxymethyl ester
OPOME

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

Density: 1.3±0.1 g/cm3
Boiling Point: 612.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 324.5±31.5 °C
Index of Refraction: 1.602
Molar Refractivity: 121.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): -0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.44
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.30
ACD/KOC (pH 7.4): 100.56
Polar Surface Area: 89 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 57.7±5.0 dyne/cm
Molar Volume: 352.7±5.0 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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.84E-011  (Modified Grain method)
    Subcooled liquid VP: 8.7E-009 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):  1837
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.330E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -19.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2707
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4211  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5702  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1096
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.1077
 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):  1.16E-006 Pa (8.7E-009 mm Hg)
  Log Koa (Koawin est  ): 19.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.59 
       Octanol/air (Koa) model:  2.2E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 332.6743 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.149 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.374000 E-17 cm3/molecule-sec
      Half-Life =     0.834 Days (at 7E11 mol/cm3)
      Half-Life =     20.017 Hrs
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  498.9
      Log Koc:  2.698 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.565E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.604  days   
  Kb Half-Life at pH 7:     106.038  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.168E+017  hours   (2.57E+016 days)
    Half-Life from Model Lake : 6.728E+018  hours   (2.804E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.56e-012       0.743        1000       
   Water     48.6            4.32e+003    1000       
   Soil      51.3            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 1.65e+003 hr

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