ChemSpider 2D Image | 3-(Hydroxymethyl)-4-nitrophenol | C7H7NO4

3-(Hydroxymethyl)-4-nitrophenol

  • Molecular FormulaC7H7NO4
  • Average mass169.135 Da
  • Monoisotopic mass169.037506 Da
  • ChemSpider ID97974

More details:






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

3-(Hydroxymethyl)-4-nitrophenol [ACD/IUPAC Name]
3-(Hydroxymethyl)-4-nitrophenol [German] [ACD/IUPAC Name]
3-(Hydroxyméthyl)-4-nitrophénol [French] [ACD/IUPAC Name]
5-HYDROXY-2-NITROBENZYL ALCOHOL
60463-12-9 [RN]
Benzenemethanol, 5-hydroxy-2-nitro- [ACD/Index Name]
MFCD00134308 [MDL number]
(5-Hydroxy-2-nitrophenyl)methanol
[60463-12-9]
5-Hydroxy-2-nitro-benzaldehyde
More...

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

366005_ALDRICH [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-38056]
    • Safety:

      20/21/22 Novochemy [NC-38056]
      20/21/36/37/39 Novochemy [NC-38056]
      GHS07; GHS09 Novochemy [NC-38056]
      H332; H403 Novochemy [NC-38056]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-38056]
      R52/53 Novochemy [NC-38056]
      Warning Novochemy [NC-38056]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 398.6±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 184.1±13.6 °C
Index of Refraction: 1.645
Molar Refractivity: 41.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.39
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 2.76
ACD/KOC (pH 5.5): 71.42
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.97
Polar Surface Area: 86 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 72.6±3.0 dyne/cm
Molar Volume: 113.5±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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-006  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  3.364e+004
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7791e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.93E-014  atm-m3/mole
   Group Method:   4.77E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.541E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -11.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6365
   Biowin2 (Non-Linear Model)     :   0.5311
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8722  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6645  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2157
   Biowin6 (MITI Non-Linear Model):   0.0460
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5419
 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):  0.00235 Pa (1.76E-005 mm Hg)
  Log Koa (Koawin est  ): 12.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00128 
       Octanol/air (Koa) model:  0.658 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0441 
       Mackay model           :  0.0928 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8990 E-12 cm3/molecule-sec
      Half-Life =     0.770 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.235 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0685 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.86
      Log Koc:  1.475 

 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: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.596E+010  hours   (6.651E+008 days)
    Half-Life from Model Lake : 1.741E+011  hours   (7.256E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.12e-006       18.5         1000       
   Water     34.7            360          1000       
   Soil      65.3            720          1000       
   Sediment  0.0693          3.24e+003    0          
     Persistence Time: 609 hr




                    

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