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Diethyl 1H-indazol-5-ylphosphonate

ChemSpider ID: 13847879
Molecular Formula: C₁₁H₁₅N₂O₃P
Average mass: 254.222198 Da
Monoisotopic mass: 254.082031 Da
Systematic name

Diethyl 1H-indazol-5-ylphosphonate
SMILES and InChIs

SMILES:

O=P(OCC)(OCC)c1cc2cnnc2cc1 Copied

Std. InChI:

InChI=1S/C11H15N2O3P/c1-3-15-17(14,16-4-2)10-5-6-11-9(7-10)8-12-13-11/h5-8H,3-4H2,1-2H3,(H,12,13) Copied

Std. InChIKey:

XGPAUFWCPUFKFW-UHFFFAOYSA-N Copied
Cite this record
CSID:13847879, http://www.chemspider.com/Chemical-Structure.13847879.html (accessed 00:47, May 24, 2012) Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	1.614	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.61	ACD/LogD (pH 7.4):	1.61
ACD/BCF (pH 5.5):	9.93	ACD/BCF (pH 7.4):	9.93
ACD/KOC (pH 5.5):	179.99	ACD/KOC (pH 7.4):	179.99
#H bond acceptors:	5	#H bond donors:	1
#Freely Rotating Bonds:	5	Polar Surface Area:	74.02 Å²
Index of Refraction:	1.558	Molar Refractivity:	64.773 cm³
Molar Volume:	200.662 cm³	Polarizability:	25.678 10^-24cm³
Surface Tension:	51.5589981079102 dyne/cm	Density:	1.267 g/cm³
Flash Point:	200.214 °C	Enthalpy of Vaporization:	63.368 kJ/mol
Boiling Point:	407.441 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.14E-007  (Modified Grain method)
    Subcooled liquid VP: 3.36E-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):  4171
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34438 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.330E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -9.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6265
   Biowin2 (Non-Linear Model)     :   0.3540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6374  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4809  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0883
   Biowin6 (MITI Non-Linear Model):   0.0312
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3472
 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):  0.000448 Pa (3.36E-006 mm Hg)
  Log Koa (Koawin est  ): 10.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0067 
       Octanol/air (Koa) model:  0.0115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.195 
       Mackay model           :  0.349 
       Octanol/air (Koa) model:  0.48 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.6286 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.720 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.272 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.7
      Log Koc:  1.137 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.77E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.476E+008  hours   (1.032E+007 days)
    Half-Life from Model Lake : 2.701E+009  hours   (1.126E+008 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       6.25e-005       3.44         1000       
   Water     42              900          1000       
   Soil      57.9            1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.03e+003 hr