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Search term: 619-14-7 (Found by approved synonym)
ChemSpider 2D Image | 3-Hydroxy-4-nitrobenzoic acid | C7H5NO5

3-Hydroxy-4-nitrobenzoic acid

  • Molecular FormulaC7H5NO5
  • Average mass183.118 Da
  • Monoisotopic mass183.016769 Da
  • ChemSpider ID62477

More details:

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

210-580-9 [EINECS]
3-Hydroxy-4-nitrobenzoesäure [German] [ACD/IUPAC Name]
3-Hydroxy-4-nitrobenzoic acid [ACD/IUPAC Name]
619-14-7 [RN]
Acide 3-hydroxy-4-nitrobenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-hydroxy-4-nitro- [ACD/Index Name]
3-Hydroxy-4-nitro-benzoic acid
3-hydroxy-4-nitrobenzoicacid
4-Carboxy-2-hydroxynitrobenzene
4-nitro-3-hydroxy-benzoic acid
More...

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

MFCD00007110 [DBID]
55970_FLUKA [DBID]
ACMC-209mxi [DBID]
BR-27003 [DBID]
CA-4196 [DBID]
CCRIS 4693 [DBID]
H48409_ALDRICH [DBID]
NSC46823 [DBID]
PubChem17135 [DBID]
SBB028503 [DBID]
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point: 381.0±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 175.4±13.6 °C
Index of Refraction: 1.664
Molar Refractivity: 41.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): -0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.37
ACD/LogD (pH 7.4): -1.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 103 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 84.1±3.0 dyne/cm
Molar Volume: 112.2±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-006  (Modified Grain method)
    Subcooled liquid VP: 2.01E-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):  1575
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  163.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-010  atm-m3/mole
   Group Method:   4.66E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.775E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -8.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6480
   Biowin2 (Non-Linear Model)     :   0.7740
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7692  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5226  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4456
   Biowin6 (MITI Non-Linear Model):   0.1335
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6820
 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):  0.00268 Pa (2.01E-005 mm Hg)
  Log Koa (Koawin est  ): 10.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00112 
       Octanol/air (Koa) model:  0.00262 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0389 
       Mackay model           :  0.0822 
       Octanol/air (Koa) model:  0.174 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7963 E-12 cm3/molecule-sec
      Half-Life =     5.954 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    71.453 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0605 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.63
      Log Koc:  1.441 

 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: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.619E+006  hours   (2.341E+005 days)
    Half-Life from Model Lake :  6.13E+007  hours   (2.554E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.00294         143          1000       
   Water     25.3            360          1000       
   Soil      74.6            720          1000       
   Sediment  0.0731          3.24e+003    0          
     Persistence Time: 685 hr

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