InChI=1/C13H23N2O4PS/c1-4-7-8-11-16-12-9-10-13(15-14-12)19-20(21,17-5-2)18-6-3/h9-10H,4-8,11H2,1-3H3

Inherent Properties, Identifiers and References

ChemSpider ID:	171472
Empirical Formula:	C₁₃H₂₃N₂O₄PS
Molecular Weight:	334.3715
Nominal Mass:	334 Da
Average Mass:	334.3715 Da
Monoisotopic Mass:	334.111613 Da

Systematic Name:

O,O-diethyl O-[6-(pentyloxy)pyridazin-3-yl] phosphorothioate

SMILES:

S=P(Oc1nnc(OCCCCC)cc1)(OCC)OCC Copy

InChI:

InChI=1/C13H23N2O4PS/c1-4-7-8-11-16-12-9-10-13(15-14-12)19-20(21,17-5-2)18-6-3/h9-10H,4-8,11H2,1-3H3 Copy

InChIKey:

MPBQHLHEVDGUJW-UHFFFAOYAF

Std. InChI:

InChI=1S/C13H23N2O4PS/c1-4-7-8-11-16-12-9-10-13(15-14-12)19-20(21,17-5-2)18-6-3/h9-10H,4-8,11H2,1-3H3 Copy

Std. InChIKey:

MPBQHLHEVDGUJW-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	3.54	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	6	#H bond donors:	0
#Freely Rotating Bonds:	11	Polar Surface Area:	104.6 Å²
Index of Refraction:	1.516	Molar Refractivity:	85.84 cm³
Molar Volume:	284.1 cm³	Polarizability:	34.03 10^-24cm³
Surface Tension:	46 dyne/cm	Density:	1.176 g/cm³
Flash Point:	218.5 °C	Enthalpy of Vaporization:	66.75 kJ/mol
Boiling Point:	437.7 °C at 760 mmHg	Vapour Pressure:	1.88E-07 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-007  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  1.452
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.726 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)
       Nearest analog analysis: pesticides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.029E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -5.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1426
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8542  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1769  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3815
   Biowin6 (MITI Non-Linear Model):   0.1420
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9497
 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):  0.000152 Pa (1.14E-006 mm Hg)
  Log Koa (Koawin est  ): 9.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0197 
       Octanol/air (Koa) model:  0.00205 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.416 
       Mackay model           :  0.612 
       Octanol/air (Koa) model:  0.141 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.2495 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.197 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.514 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1377
      Log Koc:  3.139 

 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 = 2.658 (BCF = 454.6)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  6.7E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.598E+004  hours   (665.9 days)
    Half-Life from Model Lake : 1.745E+005  hours   (7270 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       0.19            2.39         1000       
   Water     21.5            360          1000       
   Soil      72.2            720          1000       
   Sediment  6.04            3.24e+003    0          
     Persistence Time: 524 hr

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