InChI=1/C17H19ClN2O2/c1-10(2)14-6-4-11(3)16(17(14)22)20-19-9-12-8-13(18)5-7-15(12)21/h4-10,19-20,22H,1-3H3/b12-9-

Inherent Properties, Identifiers and References

ChemSpider ID:	4512659
Empirical Formula:	C₁₇H₁₉ClN₂O₂
Molecular Weight:	318.798
Nominal Mass:	318 Da
Average Mass:	318.798 Da
Monoisotopic Mass:	318.113506 Da

Systematic Name:

(6Z)-4-chloro-6-({2-[2-hydroxy-6-methyl-3-(1-methylethyl)phenyl]hydrazino}methylidene)cyclohexa-2,4-dien-1-one

SMILES:

O=C2/C=C\C(\Cl)=C/C2=C/NNc1c(ccc(c1O)C(C)C)C Copy

InChI:

InChI=1/C17H19ClN2O2/c1-10(2)14-6-4-11(3)16(17(14)22)20-19-9-12-8-13(18)5-7-15(12)21/h4-10,19-20,22H,1-3H3/b12-9- Copy

InChIKey:

QKXXFPQWOAXWNY-XFXZXTDPBU

Std. InChI:

InChI=1S/C17H19ClN2O2/c1-10(2)14-6-4-11(3)16(17(14)22)20-19-9-12-8-13(18)5-7-15(12)21/h4-10,19-20,22H,1-3H3/b12-9- Copy

Std. InChIKey:

QKXXFPQWOAXWNY-XFXZXTDPSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	3.57	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.57	ACD/LogD (pH 7.4):	3.57
ACD/BCF (pH 5.5):	301.93	ACD/BCF (pH 7.4):	302.21
ACD/KOC (pH 5.5):	2072.41	ACD/KOC (pH 7.4):	2074.32
#H bond acceptors:	4	#H bond donors:	3
#Freely Rotating Bonds:	5	Polar Surface Area:	32.78 Å²
Index of Refraction:	1.622	Molar Refractivity:	88.66 cm³
Molar Volume:	251.7 cm³	Polarizability:	35.14 10^-24cm³
Surface Tension:	53.4 dyne/cm	Density:	1.26 g/cm³
Flash Point:	169.6 °C	Enthalpy of Vaporization:	62.59 kJ/mol
Boiling Point:	356.8 °C at 760 mmHg	Vapour Pressure:	1.38E-05 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-009  (Modified Grain method)
    Subcooled liquid VP: 9.45E-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):  5.858
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  454.29 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.93E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.325E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -13.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7164
   Biowin2 (Non-Linear Model)     :   0.1466
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2057  (months      )
   Biowin4 (Primary Survey Model) :   3.1676  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3525
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5870
 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):  1.26E-005 Pa (9.45E-008 mm Hg)
  Log Koa (Koawin est  ): 17.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.238 
       Octanol/air (Koa) model:  4.99E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.896 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 264.4624 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.120 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.006E+004
      Log Koc:  4.003 

 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 = 2.195 (BCF = 156.7)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  6.93E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.509E+012  hours   (6.285E+010 days)
    Half-Life from Model Lake : 1.646E+013  hours   (6.857E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       4.22e-008       0.961        1000       
   Water     8.8             1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.46            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

SimBioSys LASSO

RSC Databases