ChemSpider 2D Image | 4-Nitro-1-naphthol | C10H7NO3

4-Nitro-1-naphthol

  • Molecular FormulaC10H7NO3
  • Average mass189.167 Da
  • Monoisotopic mass189.042587 Da
  • ChemSpider ID304821

More details:






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

1-Naphthalenol, 4-nitro- [ACD/Index Name]
4-Nitro-1-naphthol [ACD/IUPAC Name]
4-Nitro-1-naphthol [German] [ACD/IUPAC Name]
4-Nitro-1-naphtol [French] [ACD/IUPAC Name]
4-nitronaphthalen-1-ol
605-62-9 [RN]
[605-62-9]
10.1021/jm301544x
1-HYDROXY-4-NITRONAPHTHALENE
4-nitro-1-naphthalenol
More...

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

CCRIS 4693 [DBID]
NSC400336 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      off-white powder Novochemy [NC-27228]
    • Safety:

      20/21/36/37/39 Novochemy [NC-27228]
      36/37/38 Novochemy [NC-27228]
      GHS07; GHS09 Novochemy [NC-27228]
      H332; H403 Novochemy [NC-27228]
      IRRITANT Matrix Scientific 064356
      P332+P313; P305+P351+P338 Novochemy [NC-27228]
      R52/53 Novochemy [NC-27228]
      Warning Novochemy [NC-27228]
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar L19782
  • Gas Chromatography

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

Density: 1.4±0.1 g/cm3
Boiling Point: 398.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 179.8±11.6 °C
Index of Refraction: 1.714
Molar Refractivity: 52.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 77.13
ACD/KOC (pH 5.5): 743.00
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 5.76
ACD/KOC (pH 7.4): 55.44
Polar Surface Area: 66 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 66.1±3.0 dyne/cm
Molar Volume: 133.8±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.24E-006  (Modified Grain method)
    Subcooled liquid VP: 3.98E-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):  438.3
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  656.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-010  atm-m3/mole
   Group Method:   3.79E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.408E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -8.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4683
   Biowin2 (Non-Linear Model)     :   0.2180
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6679  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5061  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0753
   Biowin6 (MITI Non-Linear Model):   0.0158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1302
 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):  0.00531 Pa (3.98E-005 mm Hg)
  Log Koa (Koawin est  ): 11.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000565 
       Octanol/air (Koa) model:  0.0334 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.02 
       Mackay model           :  0.0433 
       Octanol/air (Koa) model:  0.728 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8829 E-12 cm3/molecule-sec
      Half-Life =     1.357 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.282 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0316 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3576
      Log Koc:  3.553 

 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 = 1.675 (BCF = 47.3)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.125E+006  hours   (8.853E+004 days)
    Half-Life from Model Lake : 2.318E+007  hours   (9.658E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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         32.6         1000       
   Water     12.6            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.343           8.1e+003     0          
     Persistence Time: 1.79e+003 hr




                    

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