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4-[(E)-Phenyldiazenyl]benzoate

ChemSpider ID: 14034151
Molecular Formula: C₁₃H₉N₂O₂
Average mass: 225.223297 Da
Monoisotopic mass: 225.066956 Da
Systematic name

4-[(E)-Phenyldiazenyl]benzoate
SMILES and InChIs

SMILES:

[O-]C(=O)c2ccc(/N=N/c1ccccc1)cc2 Copied

Std. InChI:

InChI=1S/C13H10N2O2/c16-13(17)10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,(H,16,17)/p-1/b15-14+ Copied

Std. InChIKey:

CSPTZWQFHBVOLO-CCEZHUSRSA-M Copied
Cite this record
CSID:14034151, http://www.chemspider.com/Chemical-Structure.14034151.html (accessed 01:33, May 24, 2012) Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	3.867	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.19	ACD/LogD (pH 7.4):	0.85
ACD/BCF (pH 5.5):	10.64	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	62.91	ACD/KOC (pH 7.4):	2.92
#H bond acceptors:	4	#H bond donors:	1
#Freely Rotating Bonds:	3	Polar Surface Area:	64.85 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	206.661 °C	Enthalpy of Vaporization:	70.806 kJ/mol
Boiling Point:	418.102 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-006  (Modified Grain method)
    Subcooled liquid VP: 2.13E-005 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):  4.592
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6602 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-010  atm-m3/mole
   Group Method:   1.31E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.050E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -7.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7030
   Biowin2 (Non-Linear Model)     :   0.0147
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5087  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4812  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4441
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4610
 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):  0.00284 Pa (2.13E-005 mm Hg)
  Log Koa (Koawin est  ): 11.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00106 
       Octanol/air (Koa) model:  0.198 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0368 
       Mackay model           :  0.0779 
       Octanol/air (Koa) model:  0.941 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5035 E-12 cm3/molecule-sec
      Half-Life =     7.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    85.370 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0573 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  171.1
      Log Koc:  2.233 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.722E+006  hours   (2.801E+005 days)
    Half-Life from Model Lake : 7.334E+007  hours   (3.056E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.000987        171          1000       
   Water     11              900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.53            8.1e+003     0          
     Persistence Time: 1.89e+003 hr