ChemSpider 2D Image | 3-Methyl-4-nitrophenolate | C7H6NO3

3-Methyl-4-nitrophenolate

  • Molecular FormulaC7H6NO3
  • Average mass152.128 Da
  • Monoisotopic mass152.035324 Da
  • ChemSpider ID3614947
  • Charge - Charge


More details:






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

3-Methyl-4-nitrophenolat [German] [ACD/IUPAC Name]
3-Methyl-4-nitrophenolate [ACD/IUPAC Name]
3-Méthyl-4-nitrophénolate [French] [ACD/IUPAC Name]
Phenol, 3-methyl-4-nitro-, ion(1-) [ACD/Index Name]

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

ZINC01695560 [DBID]

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

Density:
Boiling Point: 304.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.7±3.0 kJ/mol
Flash Point: 140.0±13.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 23.13
ACD/KOC (pH 5.5): 328.46
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 11.53
ACD/KOC (pH 7.4): 163.77
Polar Surface Area: 69 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.46
    Log Kow (Exper. database match) =  2.48
       Exper. Ref:  Schwarzenbach,RP et al. (1988)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000222  (Modified Grain method)
    MP  (exp database):  127-129 deg C
    Subcooled liquid VP: 0.00231 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):  2130
       log Kow used: 2.48 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1190 mg/L (20 deg C)
        Exper. Ref:  SCHWARZENBACH,RP ET AL. (1988)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8950.9 mg/L
    Wat Sol (Exper. database match) =  1190.00
       Exper. Ref:  SCHWARZENBACH,RP ET AL. (1988)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-009  atm-m3/mole
   Group Method:   5.87E-009  atm-m3/mole
   Exper Database: 1.61E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.100E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (exp database)
  Log Kaw used:  -6.182  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5401
   Biowin2 (Non-Linear Model)     :   0.4529
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6727  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4896  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1993
   Biowin6 (MITI Non-Linear Model):   0.0414
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0447
 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):  0.308 Pa (0.00231 mm Hg)
  Log Koa (Koawin est  ): 8.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.74E-006 
       Octanol/air (Koa) model:  0.000113 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000352 
       Mackay model           :  0.000779 
       Octanol/air (Koa) model:  0.00894 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1498 E-12 cm3/molecule-sec
      Half-Life =     0.959 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.512 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000565 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  511
      Log Koc:  2.708 

 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 = 1.210 (BCF = 16.2)
       log Kow used: 2.48 (expkow database)

 Volatilization from Water:
    Henry LC:  1.61E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:   4.5E+004  hours   (1875 days)
    Half-Life from Model Lake :  4.91E+005  hours   (2.046E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       0.115           23           1000       
   Water     17.2            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  0.136           8.1e+003     0          
     Persistence Time: 1.5e+003 hr




                    

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