ChemSpider 2D Image | 5-[(7-Nitro-2,1,3-benzoxadiazol-4-yl)amino]pentyl methylphosphonofluoridate | C12H16FN4O5P

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

  • Molecular FormulaC12H16FN4O5P
  • Average mass346.251 Da
  • Monoisotopic mass346.084229 Da
  • ChemSpider ID111966

More details:

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

5-[(7-Nitro-2,1,3-benzoxadiazol-4-yl)amino]pentyl methylphosphonofluoridate [ACD/IUPAC Name]
5-[(7-Nitro-2,1,3-benzoxadiazol-4-yl)amino]pentyl-methylphosphonofluoridat [German] [ACD/IUPAC Name]
Méthylphosphonofluoridate de 5-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]pentyle [French] [ACD/IUPAC Name]
phosphonofluoridic acid, methyl-, 5-((7-nitro-4-benzofurazanyl)amino)pentyl ester
Phosphonofluoridic acid, P-methyl-, 5-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]pentyl ester [ACD/Index Name]
(7-Nitrobenz-2-oxa-1,3-diazol-4-yl)aminopentylmethylphosphonofluoridate
5-[(7-NITRO-2,1,3-BENZOXADIAZOL-4-YL)AMINO]PENTYL FLUORO(METHYL)PHOSPHINATE
91963-65-4 [RN]
96304-85-7 [RN]
Nbd-aminopentylmethylphosphonofluoridate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 540.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 280.4±32.9 °C
Index of Refraction: 1.580
Molar Refractivity: 80.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.45
ACD/KOC (pH 5.5): 247.01
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.45
ACD/KOC (pH 7.4): 247.01
Polar Surface Area: 133 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 242.6±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.41E-008  (Modified Grain method)
    Subcooled liquid VP: 3E-007 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):  12.4
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25668 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 :   1.24E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.723E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -12.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0439
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1294  (months      )
   Biowin4 (Primary Survey Model) :   3.1314  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3820
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2037
 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):  4E-005 Pa (3E-007 mm Hg)
  Log Koa (Koawin est  ): 15.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.075 
       Octanol/air (Koa) model:  750 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.73 
       Mackay model           :  0.857 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.2407 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.901 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.794 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.71
      Log Koc:  1.811 

 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 = 1.753 (BCF = 56.68)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.786E+010  hours   (3.661E+009 days)
    Half-Life from Model Lake : 9.585E+011  hours   (3.994E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       2.39e-007       5.8          1000       
   Water     9.96            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.395           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

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