ChemSpider 2D Image | 4-(4-Hydroxy-1-piperidinyl)-3-nitrobenzoic acid | C12H14N2O5

4-(4-Hydroxy-1-piperidinyl)-3-nitrobenzoic acid

  • Molecular FormulaC12H14N2O5
  • Average mass266.250 Da
  • Monoisotopic mass266.090271 Da
  • ChemSpider ID21328607

More details:

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

4-(4-Hydroxy-1-piperidinyl)-3-nitrobenzoesäure [German] [ACD/IUPAC Name]
4-(4-Hydroxy-1-piperidinyl)-3-nitrobenzoic acid [ACD/IUPAC Name]
4-(4-hydroxypiperidin-1-yl)-3-nitrobenzoic acid
942474-29-5 [RN]
Acide 4-(4-hydroxy-1-pipéridinyl)-3-nitrobenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(4-hydroxy-1-piperidinyl)-3-nitro- [ACD/Index Name]
[942474-29-5] [RN]
3-Nitro-4-(piperidin-4-ol-1-yl)benzoic acid
3-nitro-4-(piperidin-4-ol-1-yl)benzoicacid

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

MFCD09038306 [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: 509.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 261.7±30.1 °C
Index of Refraction: 1.642
Molar Refractivity: 66.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 2.09
ACD/KOC (pH 5.5): 33.24
ACD/LogD (pH 7.4): -0.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 107 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 72.0±3.0 dyne/cm
Molar Volume: 183.1±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-010  (Modified Grain method)
    Subcooled liquid VP: 1.13E-008 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):  280.4
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  973.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.999E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -12.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4461
   Biowin2 (Non-Linear Model)     :   0.1231
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4342  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2044  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3017
   Biowin6 (MITI Non-Linear Model):   0.0224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7814
 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):  1.51E-006 Pa (1.13E-008 mm Hg)
  Log Koa (Koawin est  ): 14.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99 
       Octanol/air (Koa) model:  52.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.9088 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.063 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  5.61E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.703E+011  hours   (7.096E+009 days)
    Half-Life from Model Lake : 1.858E+012  hours   (7.741E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       5.97e-006       6.12         1000       
   Water     29.1            900          1000       
   Soil      70.8            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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