InChI=1/C14H16N2/c15-16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12,15H2

Inherent Properties, Identifiers and References

ChemSpider ID:	170657
Empirical Formula:	C₁₄H₁₆N₂
Molecular Weight:	212.2902
Nominal Mass:	212 Da
Average Mass:	212.2902 Da
Monoisotopic Mass:	212.131349 Da

Systematic Name:

1,1-dibenzylhydrazine

SMILES:

NN(Cc1ccccc1)Cc2ccccc2 Copy

InChI:

InChI=1/C14H16N2/c15-16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12,15H2 Copy

InChIKey:

CZVXEAWVGZTLON-UHFFFAOYAP

Std. InChI:

InChI=1S/C14H16N2/c15-16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12,15H2 Copy

Std. InChIKey:

CZVXEAWVGZTLON-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	2.22	# 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:	2	#H bond donors:	2
#Freely Rotating Bonds:	5	Polar Surface Area:	6.48 Å²
Index of Refraction:	1.613	Molar Refractivity:	67.54 cm³
Molar Volume:	193.8 cm³	Polarizability:	26.77 10^-24cm³
Surface Tension:	48.1 dyne/cm	Density:	1.094 g/cm³
Flash Point:	207.6 °C	Enthalpy of Vaporization:	62.54 kJ/mol
Boiling Point:	377.6 °C at 760 mmHg	Vapour Pressure:	6.66E-06 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.07E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000289 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):  477.8
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9851.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.964E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -7.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9027
   Biowin2 (Non-Linear Model)     :   0.9732
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7740  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5512  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3216
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3035
 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):  0.0385 Pa (0.000289 mm Hg)
  Log Koa (Koawin est  ): 9.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.79E-005 
       Octanol/air (Koa) model:  0.0022 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0028 
       Mackay model           :  0.00619 
       Octanol/air (Koa) model:  0.15 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.0625 E-12 cm3/molecule-sec
      Half-Life =     0.395 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.743 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0045 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.512E+004
      Log Koc:  4.546 

 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 = 1.011 (BCF = 10.27)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.53E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.883E+006  hours   (7.847E+004 days)
    Half-Life from Model Lake : 2.054E+007  hours   (8.56E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       0.00839         9.48         1000       
   Water     20.7            360          1000       
   Soil      79.2            720          1000       
   Sediment  0.0954          3.24e+003    0          
     Persistence Time: 727 hr

SimBioSys LASSO