ChemSpider 2D Image | Methyl 3-hydroxy-4-nitro-2-naphthoate | C12H9NO5

Methyl 3-hydroxy-4-nitro-2-naphthoate

  • Molecular FormulaC12H9NO5
  • Average mass247.204 Da
  • Monoisotopic mass247.048065 Da
  • ChemSpider ID190228

More details:






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

2-Naphthalenecarboxylic acid, 3-hydroxy-4-nitro-, methyl ester [ACD/Index Name]
3-Hydroxy-4-nitro-2-naphtoate de méthyle [French] [ACD/IUPAC Name]
3-Hydroxy-4-nitro-naphthalene-2-carboxylic acid methyl ester
Methyl 3-hydroxy-4-nitro-2-naphthoate [ACD/IUPAC Name]
methyl 3-hydroxy-4-nitronaphthalene-2-carboxylate
Methyl-3-hydroxy-4-nitro-2-naphthoat [German] [ACD/IUPAC Name]
3-HYDROXY-4-NITRO-2-NAPHTHOIC ACID, METHYL ESTER
5394-81-0 [RN]
6078-15-5 [RN]
c12h9no5
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC804 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 361.5±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.1±3.0 kJ/mol
Flash Point: 172.4±23.7 °C
Index of Refraction: 1.672
Molar Refractivity: 64.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 326.95
ACD/KOC (pH 5.5): 2046.56
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 18.29
ACD/KOC (pH 7.4): 114.48
Polar Surface Area: 92 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 64.4±3.0 dyne/cm
Molar Volume: 171.7±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.23E-008  (Modified Grain method)
    Subcooled liquid VP: 2.07E-006 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):  6.667
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0902 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.54E-006  atm-m3/mole
   Group Method:   1.28E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.015E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -3.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6148
   Biowin2 (Non-Linear Model)     :   0.8785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6799  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6513  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2386
   Biowin6 (MITI Non-Linear Model):   0.0305
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3179
 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):  0.000276 Pa (2.07E-006 mm Hg)
  Log Koa (Koawin est  ): 7.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  1.6E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.282 
       Mackay model           :  0.465 
       Octanol/air (Koa) model:  0.00128 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4216 E-12 cm3/molecule-sec
      Half-Life =     4.417 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    53.002 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.374 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1711
      Log Koc:  3.233 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.515 (BCF = 327.2)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  5.54E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      167.8  hours   (6.99 days)
    Half-Life from Model Lake :       1962  hours   (81.75 days)

 Removal In Wastewater Treatment:
    Total removal:              38.52  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.95  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.889           106          1000       
   Water     13.2            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  4.64            8.1e+003     0          
     Persistence Time: 1.43e+003 hr




                    

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