InChI=1/C7H6Cl2N2/c8-6-2-1-3-7(9)5(6)4-11-10/h1-4H,10H2

Inherent Properties, Identifiers and References

ChemSpider ID:	2076868
Empirical Formula:	C₇H₆Cl₂N₂
Molecular Weight:	189.0419
Nominal Mass:	188 Da
Average Mass:	189.0419 Da
Monoisotopic Mass:	187.990804 Da

Systematic Name:

[(2,6-dichlorophenyl)methylidene]hydrazine

SMILES:

Clc1cccc(Cl)c1C=NN Copy

InChI:

InChI=1/C7H6Cl2N2/c8-6-2-1-3-7(9)5(6)4-11-10/h1-4H,10H2 Copy

InChIKey:

BDYTWFKXYPSYJZ-UHFFFAOYAD

Std. InChI:

InChI=1S/C7H6Cl2N2/c8-6-2-1-3-7(9)5(6)4-11-10/h1-4H,10H2 Copy

Std. InChIKey:

BDYTWFKXYPSYJZ-UHFFFAOYSA-N

Patents

Articles

Predicted Properties

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

ACD/LogP:	2.80	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.8	ACD/LogD (pH 7.4):	2.8
ACD/BCF (pH 5.5):	79.38	ACD/BCF (pH 7.4):	79.38
ACD/KOC (pH 5.5):	796.91	ACD/KOC (pH 7.4):	796.91
#H bond acceptors:	2	#H bond donors:	2
#Freely Rotating Bonds:	2	Polar Surface Area:	15.6 Å²
Index of Refraction:	1.594	Molar Refractivity:	46.42 cm³
Molar Volume:	136.7 cm³	Polarizability:	18.4 10^-24cm³
Surface Tension:	45.1 dyne/cm	Density:	1.38 g/cm³
Flash Point:	142.8 °C	Enthalpy of Vaporization:	55.34 kJ/mol
Boiling Point:	312.4 °C at 760 mmHg	Vapour Pressure:	0.000529 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00458  (Modified Grain method)
    Subcooled liquid VP: 0.00938 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):  622.2
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2289.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.831E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -4.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2927
   Biowin2 (Non-Linear Model)     :   0.0240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3682  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2443  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1770
   Biowin6 (MITI Non-Linear Model):   0.0602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2217
 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):  1.25 Pa (0.00938 mm Hg)
  Log Koa (Koawin est  ): 7.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4E-006 
       Octanol/air (Koa) model:  2.49E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.66E-005 
       Mackay model           :  0.000192 
       Octanol/air (Koa) model:  0.0002 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1011 E-12 cm3/molecule-sec
      Half-Life =     3.449 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.389 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2611
      Log Koc:  3.417 

 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 = 1.015 (BCF = 10.36)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1970  hours   (82.07 days)
    Half-Life from Model Lake :  2.16E+004  hours   (900.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.33            82.8         1000       
   Water     24.2            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  0.127           8.1e+003     0          
     Persistence Time: 1.04e+003 hr

SimBioSys LASSO