InChI=1/C16H17Cl3N2O/c1-9(2)22-15-8-14(11(17)7-12(15)18)21-16(19)10-5-3-4-6-13(10)20-21/h7-9H,3-6H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	160636
Empirical Formula:	C₁₆H₁₇Cl₃N₂O
Molecular Weight:	359.678
Nominal Mass:	358 Da
Average Mass:	359.678 Da
Monoisotopic Mass:	358.040646 Da

Systematic Name:

3-chloro-2-(2,4-dichloro-5-isopropoxy-phenyl)-4,5,6,7-tetrahydroindazole

SMILES:

Clc3c(OC(C)C)cc(n1nc2c(c1Cl)CCCC2)c(Cl)c3 Copy

InChI:

InChI=1/C16H17Cl3N2O/c1-9(2)22-15-8-14(11(17)7-12(15)18)21-16(19)10-5-3-4-6-13(10)20-21/h7-9H,3-6H2,1-2H3 Copy

InChIKey:

XAZVVTNCKFQSFQ-UHFFFAOYAX

Std. InChI:

InChI=1S/C16H17Cl3N2O/c1-9(2)22-15-8-14(11(17)7-12(15)18)21-16(19)10-5-3-4-6-13(10)20-21/h7-9H,3-6H2,1-2H3 Copy

Std. InChIKey:

XAZVVTNCKFQSFQ-UHFFFAOYSA-N

Patents

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Names and Synonyms

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	6.13	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	6.13	ACD/LogD (pH 7.4):	6.13
ACD/BCF (pH 5.5):	27038.02	ACD/BCF (pH 7.4):	27038.02
ACD/KOC (pH 5.5):	51759.8	ACD/KOC (pH 7.4):	51759.8
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	27.05 Å²
Index of Refraction:	1.634	Molar Refractivity:	90.46 cm³
Molar Volume:	252.8 cm³	Polarizability:	35.86 10^-24cm³
Surface Tension:	44.3 dyne/cm	Density:	1.42 g/cm³
Flash Point:	242.8 °C	Enthalpy of Vaporization:	71.35 kJ/mol
Boiling Point:	477.8 °C at 760 mmHg	Vapour Pressure:	7.86E-09 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-007  (Modified Grain method)
    Subcooled liquid VP: 5.35E-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):  0.004379
       log Kow used: 7.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013648 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.168E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.13  (KowWin est)
  Log Kaw used:  -10.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2151
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6493  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8399  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1771
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1904
 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):  0.000713 Pa (5.35E-006 mm Hg)
  Log Koa (Koawin est  ): 17.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00421 
       Octanol/air (Koa) model:  6.7E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.132 
       Mackay model           :  0.252 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4769 E-12 cm3/molecule-sec
      Half-Life =     0.522 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.268 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.192 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.954E+005
      Log Koc:  5.470 

 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 = 4.637 (BCF = 4.333e+004)
       log Kow used: 7.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.19E+008  hours   (3.829E+007 days)
    Half-Life from Model Lake : 1.002E+010  hours   (4.177E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.12  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       1.33e-006       12.5         1000       
   Water     0.64            4.32e+003    1000       
   Soil      53.3            8.64e+003    1000       
   Sediment  46              3.89e+004    0          
     Persistence Time: 1.48e+004 hr

SimBioSys LASSO