ChemSpider 2D Image | 4-(1-Pyrenyl)butyl methylphosphonofluoridate | C21H20FO2P

4-(1-Pyrenyl)butyl methylphosphonofluoridate

  • Molecular FormulaC21H20FO2P
  • Average mass354.354 Da
  • Monoisotopic mass354.118500 Da
  • ChemSpider ID111764

More details:

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

4-(1-Pyrenyl)butyl methylphosphonofluoridate [ACD/IUPAC Name]
4-(1-Pyrenyl)butyl-methylphosphonofluoridat [German] [ACD/IUPAC Name]
4-(pyren-1-yl)butyl methylphosphonofluoridate
Méthylphosphonofluoridate de 4-(1-pyrényl)butyle [French] [ACD/IUPAC Name]
Phosphonofluoridic acid, P-methyl-, 4-(1-pyrenyl)butyl ester [ACD/Index Name]
4-(PYREN-1-YL)BUTYL FLUORO(METHYL)PHOSPHINATE
67000-88-8 [RN]
Methylphosphonofluoridic acid 4-(1-pyrenyl)butyl ester
Phosphonofluoridic acid, methyl-, 4-(1-pyrenyl)butyl ester
Pyrenebutyl-methylphosphonofluoridate

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

BRN 2163126 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 537.4±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 278.8±24.3 °C
Index of Refraction: 1.670
Molar Refractivity: 104.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.70
ACD/LogD (pH 5.5): 5.42
ACD/BCF (pH 5.5): 7781.50
ACD/KOC (pH 5.5): 21223.34
ACD/LogD (pH 7.4): 5.42
ACD/BCF (pH 7.4): 7781.50
ACD/KOC (pH 7.4): 21223.34
Polar Surface Area: 36 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 280.3±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) =  5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-008  (Modified Grain method)
    Subcooled liquid VP: 8.76E-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):  0.01
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1824 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 :   1.51E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.605E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.45  (KowWin est)
  Log Kaw used:  -7.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0238
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5419  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5657  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1578
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1462
 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):  1.17E-005 Pa (8.76E-008 mm Hg)
  Log Koa (Koawin est  ): 12.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.257 
       Octanol/air (Koa) model:  1.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.903 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.9042 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.845 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.383E+004
      Log Koc:  4.141 

 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 = 3.498 (BCF = 3145)
       log Kow used: 5.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.299E+005  hours   (3.041E+004 days)
    Half-Life from Model Lake : 7.963E+006  hours   (3.318E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              87.62  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.88  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       0.0069          1.69         1000       
   Water     2.6             4.32e+003    1000       
   Soil      64.8            8.64e+003    1000       
   Sediment  32.5            3.89e+004    0          
     Persistence Time: 8.1e+003 hr

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