InChI=1/C20H22N2O3/c1-4-24-19(23)20(2,3)25-18-16-12-8-9-13-17(16)22(21-18)14-15-10-6-5-7-11-15/h5-13H,4,14H2,1-3H3

Inherent Properties, Identifiers and References

ChemSpider ID:	280691
Empirical Formula:	C₂₀H₂₂N₂O₃
Molecular Weight:	338.4003
Nominal Mass:	338 Da
Average Mass:	338.4003 Da
Monoisotopic Mass:	338.163043 Da

Systematic Name:

ethyl 2-[(1-benzyl-1H-indazol-3-yl)oxy]-2-methylpropanoate

SMILES:

O=C(OCC)C(Oc2nn(c1ccccc12)Cc3ccccc3)(C)C Copy

InChI:

InChI=1/C20H22N2O3/c1-4-24-19(23)20(2,3)25-18-16-12-8-9-13-17(16)22(21-18)14-15-10-6-5-7-11-15/h5-13H,4,14H2,1-3H3 Copy

InChIKey:

SQWNKYZDXNTRSP-UHFFFAOYAT

Std. InChI:

InChI=1S/C20H22N2O3/c1-4-24-19(23)20(2,3)25-18-16-12-8-9-13-17(16)22(21-18)14-15-10-6-5-7-11-15/h5-13H,4,14H2,1-3H3 Copy

Std. InChIKey:

SQWNKYZDXNTRSP-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	4.06	# 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:	5	#H bond donors:	0
#Freely Rotating Bonds:	7	Polar Surface Area:	53.35 Å²
Index of Refraction:	1.57	Molar Refractivity:	97.69 cm³
Molar Volume:	297.4 cm³	Polarizability:	38.72 10^-24cm³
Surface Tension:	40.9 dyne/cm	Density:	1.13 g/cm³
Flash Point:	246.5 °C	Enthalpy of Vaporization:	74.91 kJ/mol
Boiling Point:	483.9 °C at 760 mmHg	Vapour Pressure:	1.61E-09 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-008  (Modified Grain method)
    Subcooled liquid VP: 6.34E-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):  0.4498
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.64207 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.356E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -7.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8367
   Biowin2 (Non-Linear Model)     :   0.9901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3433  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5170  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3809
   Biowin6 (MITI Non-Linear Model):   0.1636
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0090
 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):  8.45E-005 Pa (6.34E-007 mm Hg)
  Log Koa (Koawin est  ): 12.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0355 
       Octanol/air (Koa) model:  0.352 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.562 
       Mackay model           :  0.74 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.3927 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.651 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.236E+004
      Log Koc:  4.092 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.843E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.759  years  
  Kb Half-Life at pH 7:      37.592  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.095 (BCF = 1244)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.428E+005  hours   (3.095E+004 days)
    Half-Life from Model Lake : 8.103E+006  hours   (3.376E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       0.0153          1.23         1000       
   Water     9.86            900          1000       
   Soil      70.7            1.8e+003     1000       
   Sediment  19.4            8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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