ChemSpider 2D Image | MFCD00433588 | C13H10N2O4

MFCD00433588

  • Molecular FormulaC13H10N2O4
  • Average mass258.229 Da
  • Monoisotopic mass258.064056 Da
  • ChemSpider ID13005326

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-[(E)-(2-Hydroxybenzyliden)amino]-4-nitrophenol [German] [ACD/IUPAC Name]
2-[(E)-(2-Hydroxybenzylidene)amino]-4-nitrophenol [ACD/IUPAC Name]
2-[(E)-(2-Hydroxybenzylidène)amino]-4-nitrophénol [French] [ACD/IUPAC Name]
2-{[(E)-(2-HYDROXYPHENYL)METHYLIDENE]AMINO}-4-NITROPHENOL
MFCD00433588
Phenol, 2-[[(1E)-(2-hydroxyphenyl)methylene]amino]-4-nitro- [ACD/Index Name]
15666-64-5 [RN]
2-[(1E)-2-(2-hydroxyphenyl)-1-azavinyl]-4-nitrophenol
2-[(2-HYDROXY-BENZYLIDENE)-AMINO]-4-NITRO-PHENOL
2-[(E)-[(2-HYDROXYPHENYL)METHYLIDENE]AMINO]-4-NITROPHENOL

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 520.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 268.4±30.1 °C
Index of Refraction: 1.634
Molar Refractivity: 67.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 58.84
ACD/KOC (pH 5.5): 598.12
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 2.83
ACD/KOC (pH 7.4): 28.78
Polar Surface Area: 99 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 58.1±7.0 dyne/cm
Molar Volume: 189.5±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-009  (Modified Grain method)
    Subcooled liquid VP: 8.94E-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):  453.5
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6151.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.753E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -12.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5512
   Biowin2 (Non-Linear Model)     :   0.2059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5717  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4462  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0675
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1485
 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):  1.19E-005 Pa (8.94E-008 mm Hg)
  Log Koa (Koawin est  ): 15.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.252 
       Octanol/air (Koa) model:  624 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.901 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.8943 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.737 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.566E+004
      Log Koc:  4.817 

 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 = 1.330 (BCF = 21.38)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.24E+011  hours   (9.334E+009 days)
    Half-Life from Model Lake : 2.444E+012  hours   (1.018E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       4.39e-007       5.47         1000       
   Water     14.8            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.158           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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