ChemSpider 2D Image | 2-nitrovanillin | C8H7NO5

2-nitrovanillin

  • Molecular FormulaC8H7NO5
  • Average mass197.145 Da
  • Monoisotopic mass197.032425 Da
  • ChemSpider ID87548

More details:






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

2450-26-2 [RN]
2-nitrovanillin
4-Hydroxy-3-methoxy-2-nitrobenzaldehyd [German] [ACD/IUPAC Name]
4-Hydroxy-3-methoxy-2-nitrobenzaldehyde [ACD/IUPAC Name]
4-Hydroxy-3-méthoxy-2-nitrobenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 4-hydroxy-3-methoxy-2-nitro- [ACD/Index Name]
[2450-26-2] [RN]
25201-65-4 [RN]
4-Hydroxy-2-nitro-m-anisaldehyde
4-Hydroxy-3-methoxy-2-nitro-benzaldehyde
More...

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

CCRIS 4693 [DBID]
NCIOpen2_001658 [DBID]
NSC95689 [DBID]
ZINC00155075 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 387.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 66.2±3.0 kJ/mol
    Flash Point: 188.4±27.9 °C
    Index of Refraction: 1.629
    Molar Refractivity: 48.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.87
    ACD/LogD (pH 5.5): 1.50
    ACD/BCF (pH 5.5): 8.16
    ACD/KOC (pH 5.5): 155.90
    ACD/LogD (pH 7.4): 1.21
    ACD/BCF (pH 7.4): 4.14
    ACD/KOC (pH 7.4): 78.98
    Polar Surface Area: 92 Å2
    Polarizability: 19.1±0.5 10-24cm3
    Surface Tension: 61.8±3.0 dyne/cm
    Molar Volume: 135.4±3.0 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) =  1.45
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  341.59  (Adapted Stein & Brown method)
        Melting Pt (deg C):  124.19  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.96E-006  (Modified Grain method)
        Subcooled liquid VP: 5.79E-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):  2612
           log Kow used: 1.45 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5747.9 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aldehydes
           Phenols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.26E-013  atm-m3/mole
       Group Method:   2.34E-011  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  5.919E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.45  (KowWin est)
      Log Kaw used:  -10.875  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.325
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8810
       Biowin2 (Non-Linear Model)     :   0.9997
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6145  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7684  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6257
       Biowin6 (MITI Non-Linear Model):   0.3198
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7329
     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):  0.00772 Pa (5.79E-005 mm Hg)
      Log Koa (Koawin est  ): 12.325
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000389 
           Octanol/air (Koa) model:  0.519 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0138 
           Mackay model           :  0.0302 
           Octanol/air (Koa) model:  0.976 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  18.7861 E-12 cm3/molecule-sec
          Half-Life =     0.569 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.832 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.022 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  46.21
          Log Koc:  1.665 
    
     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 = 0.417 (BCF = 2.611)
           log Kow used: 1.45 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.34E-011 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 3.513E+007  hours   (1.464E+006 days)
        Half-Life from Model Lake : 3.833E+008  hours   (1.597E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.96  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.87  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       0.000277        13.7         1000       
       Water     33.8            900          1000       
       Soil      66.1            1.8e+003     1000       
       Sediment  0.0833          8.1e+003     0          
         Persistence Time: 1.17e+003 hr
    
    
    
    
                        

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