InChI=1/C11H13Cl2NO/c1-11(2,3)14-6-7-4-8(12)5-9(13)10(7)15/h4-6,14H,1-3H3

Inherent Properties, Identifiers and References

ChemSpider ID:	5174524
Empirical Formula:	C₁₁H₁₃Cl₂NO
Molecular Weight:	246.133
Nominal Mass:	245 Da
Average Mass:	246.133 Da
Monoisotopic Mass:	245.037419 Da

Systematic Name:

6-[(tert-butylamino)methylidene]-2,4-dichlorocyclohexa-2,4-dien-1-one

SMILES:

Cl\C\1=C\C(=CNC(C)(C)C)C(=O)C(/Cl)=C/1 Copy

InChI:

InChI=1/C11H13Cl2NO/c1-11(2,3)14-6-7-4-8(12)5-9(13)10(7)15/h4-6,14H,1-3H3 Copy

InChIKey:

CRHQEGJJQVUOGK-UHFFFAOYAM

Std. InChI:

InChI=1S/C11H13Cl2NO/c1-11(2,3)14-6-7-4-8(12)5-9(13)10(7)15/h4-6,14H,1-3H3 Copy

Std. InChIKey:

CRHQEGJJQVUOGK-UHFFFAOYSA-N

Patents

Articles

Predicted Properties

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

ACD/LogP:	1.98	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.97	ACD/LogD (pH 7.4):	1.98
ACD/BCF (pH 5.5):	18.27	ACD/BCF (pH 7.4):	18.71
ACD/KOC (pH 5.5):	276.54	ACD/KOC (pH 7.4):	283.18
#H bond acceptors:	2	#H bond donors:	1
#Freely Rotating Bonds:	2	Polar Surface Area:	20.31 Å²
Index of Refraction:	1.548	Molar Refractivity:	63.41 cm³
Molar Volume:	199.5 cm³	Polarizability:	25.14 10^-24cm³
Surface Tension:	39.4 dyne/cm	Density:	1.23 g/cm³
Flash Point:	120.9 °C	Enthalpy of Vaporization:	51.48 kJ/mol
Boiling Point:	276.3 °C at 760 mmHg	Vapour Pressure:	0.00484 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000165  (Modified Grain method)
    Subcooled liquid VP: 0.000814 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):  1358
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  964.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.98E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.935E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -6.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3843
   Biowin2 (Non-Linear Model)     :   0.0052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0987  (months      )
   Biowin4 (Primary Survey Model) :   3.1590  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2205
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2014
 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):  0.109 Pa (0.000814 mm Hg)
  Log Koa (Koawin est  ): 9.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76E-005 
       Octanol/air (Koa) model:  0.000551 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000997 
       Mackay model           :  0.00221 
       Octanol/air (Koa) model:  0.0422 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.6770 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.631 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.140855 E-17 cm3/molecule-sec
      Half-Life =     8.136 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0016 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  549
      Log Koc:  2.740 

 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 = 1.347 (BCF = 22.24)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.98E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.845E+005  hours   (7685 days)
    Half-Life from Model Lake : 2.012E+006  hours   (8.385E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.0216          3.21         1000       
   Water     14.2            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  0.167           1.3e+004     0          
     Persistence Time: 2.15e+003 hr

SimBioSys LASSO

RSC Databases