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ChemSpider 2D Image | 2-{(E)-[(2-Methoxyphenyl)imino]methyl}-6-nitrophenol | C14H12N2O4

2-{(E)-[(2-Methoxyphenyl)imino]methyl}-6-nitrophenol

  • Molecular FormulaC14H12N2O4
  • Average mass272.256 Da
  • Monoisotopic mass272.079712 Da
  • ChemSpider ID12945275
  • Double-bond stereo - Double-bond stereo


More details:






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

2-{(E)-[(2-Methoxyphenyl)imino]methyl}-6-nitrophenol [ACD/IUPAC Name]
2-{(E)-[(2-Methoxyphenyl)imino]methyl}-6-nitrophenol [German] [ACD/IUPAC Name]
2-{(E)-[(2-Méthoxyphényl)imino]méthyl}-6-nitrophénol [French] [ACD/IUPAC Name]
Phenol, 2-[(E)-[(2-methoxyphenyl)imino]methyl]-6-nitro- [ACD/Index Name]
2-[(1E)-[(2-METHOXYPHENYL)IMINO]METHYL]-6-NITROPHENOL

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 443.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 221.8±28.7 °C
Index of Refraction: 1.595
Molar Refractivity: 72.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 156.69
ACD/KOC (pH 5.5): 951.40
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 3.30
ACD/KOC (pH 7.4): 20.05
Polar Surface Area: 88 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 49.6±7.0 dyne/cm
Molar Volume: 214.0±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-008  (Modified Grain method)
    Subcooled liquid VP: 7.84E-007 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):  32.98
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.169 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 :   7.56E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.889E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -6.510  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5606
   Biowin2 (Non-Linear Model)     :   0.4479
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4262  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4634  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0222
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1663
 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):  0.000105 Pa (7.84E-007 mm Hg)
  Log Koa (Koawin est  ): 9.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0287 
       Octanol/air (Koa) model:  0.00126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.509 
       Mackay model           :  0.697 
       Octanol/air (Koa) model:  0.0915 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.5115 E-12 cm3/molecule-sec
      Half-Life =     0.339 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.073 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.603 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.946E+004
      Log Koc:  4.469 

 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 = 1.762 (BCF = 57.82)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.278E+005  hours   (5324 days)
    Half-Life from Model Lake : 1.394E+006  hours   (5.809E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.0867          8.15         1000       
   Water     13.9            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  0.499           8.1e+003     0          
     Persistence Time: 1.52e+003 hr




                    

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