ChemSpider 2D Image | 5-(7-Nitro-2,1,3-benzoxadiazol-4-yl)pentyl methylphosphonofluoridate | C12H15FN3O5P

5-(7-Nitro-2,1,3-benzoxadiazol-4-yl)pentyl methylphosphonofluoridate

  • Molecular FormulaC12H15FN3O5P
  • Average mass331.237 Da
  • Monoisotopic mass331.073334 Da
  • ChemSpider ID111119

More details:






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

5-(7-Nitro-2,1,3-benzoxadiazol-4-yl)pentyl methylphosphonofluoridate [ACD/IUPAC Name]
5-(7-Nitro-2,1,3-benzoxadiazol-4-yl)pentyl-methylphosphonofluoridat [German] [ACD/IUPAC Name]
Méthylphosphonofluoridate de 5-(7-nitro-2,1,3-benzoxadiazol-4-yl)pentyle [French] [ACD/IUPAC Name]
phosphonofluoridic acid, methyl-, 5-(7-nitro-4-benzofurazanyl)pentyl ester
Phosphonofluoridic acid, P-methyl-, 5-(7-nitro-2,1,3-benzoxadiazol-4-yl)pentyl ester [ACD/Index Name]
5-(7-NITRO-2,1,3-BENZOXADIAZOL-4-YL)PENTYL FLUORO(METHYL)PHOSPHINATE
5-(7-Nitrobenz-2-oxa-1,3-diazol-4-yl)pentyl methylphosphonofluoridate
91-97-4 [RN]
92457-51-7 [RN]
Nbd-AP-mpf

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

Density: 1.4±0.1 g/cm3
Boiling Point: 489.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 249.8±31.5 °C
Index of Refraction: 1.547
Molar Refractivity: 76.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.60
ACD/KOC (pH 5.5): 448.85
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.60
ACD/KOC (pH 7.4): 448.85
Polar Surface Area: 121 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 239.4±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-007  (Modified Grain method)
    Subcooled liquid VP: 1.04E-006 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):  15.38
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7831.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.623E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -9.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3395
   Biowin2 (Non-Linear Model)     :   0.0259
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2227  (months      )
   Biowin4 (Primary Survey Model) :   3.1929  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2847
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3338
 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):  0.000139 Pa (1.04E-006 mm Hg)
  Log Koa (Koawin est  ): 11.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0216 
       Octanol/air (Koa) model:  0.183 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.439 
       Mackay model           :  0.634 
       Octanol/air (Koa) model:  0.936 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.7112 E-12 cm3/molecule-sec
      Half-Life =     0.348 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.179 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.536 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.7
      Log Koc:  1.669 

 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 = 1.399 (BCF = 25.04)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.054E+007  hours   (2.523E+006 days)
    Half-Life from Model Lake : 6.605E+008  hours   (2.752E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       0.000173        8.36         1000       
   Water     12.4            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.169           1.3e+004     0          
     Persistence Time: 2.54e+003 hr




                    

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