ChemSpider 2D Image | 7-fluoro-8-pyrrolidin-1-yl-1,2,3,4-tetrahydrophenazine 5,10-dioxide | C16H18FN3O2

7-fluoro-8-pyrrolidin-1-yl-1,2,3,4-tetrahydrophenazine 5,10-dioxide

  • Molecular FormulaC16H18FN3O2
  • Average mass303.331 Da
  • Monoisotopic mass303.138306 Da
  • ChemSpider ID2489882

More details:

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

7-fluoro-8-pyrrolidin-1-yl-1,2,3,4-tetrahydrophenazine 5,10-dioxide
8-Fluor-5-oxo-7-(1-pyrrolidinyl)-1,3,4,5-tetrahydrophenazin-5-ium-10(2H)-olat [German] [ACD/IUPAC Name]
8-Fluoro-5-oxo-7-(1-pyrrolidinyl)-1,3,4,5-tetrahydrophenazin-5-ium-10(2H)-olate [ACD/IUPAC Name]
8-Fluoro-5-oxo-7-(1-pyrrolidinyl)-1,3,4,5-tétrahydrophénazin-5-ium-10(2H)-olate [French] [ACD/IUPAC Name]
Phenazinium, 8-fluoro-1,2,3,4,5,10-hexahydro-10-hydroxy-5-oxo-7-(1-pyrrolidinyl)-, inner salt [ACD/Index Name]
2-fluoro-3-pyrrolidinyl-6,7,8,9-tetrahydrophenazine-5,10-diol
7-fluoro-8-(pyrrolidin-1-yl)-1,2,3,4-tetrahydrophenazine 5,10-dioxide
7-Fluoro-8-pyrrolidin-1-yl-1,2,3,4-tetrahydro-phenazine 5,10-dioxide
8-fluoro-10-oxido-7-pyrrolidino-1,2,3,4-tetrahydrophenazin-5-ium 5-oxide

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

A3380/0143430 [DBID]
MLS000044053 [DBID]
SMR000021464 [DBID]
ZINC03629186 [DBID]

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

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: 1
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.13E-016  (Modified Grain method)
    Subcooled liquid VP: 2.09E-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):  60.43
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.493 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.062E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -15.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4126
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8649  (months      )
   Biowin4 (Primary Survey Model) :   3.1341  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0958
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8274
 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):  2.79E-011 Pa (2.09E-013 mm Hg)
  Log Koa (Koawin est  ): 18.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+005 
       Octanol/air (Koa) model:  8.97E+005 
   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 =  65.7405 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.952 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  1.048E+005
      Log Koc:  5.020 

 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 = 1.358 (BCF = 22.8)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.263E+014  hours   (1.36E+013 days)
    Half-Life from Model Lake :  3.56E+015  hours   (1.483E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       0.000127        1.91         1000       
   Water     12.9            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.155           1.3e+004     0          
     Persistence Time: 2.49e+003 hr

Click to predict properties on the Chemicalize site


Advertisement