ChemSpider 2D Image | QL4725000 | C10H7NO2

QL4725000

  • Molecular FormulaC10H7NO2
  • Average mass173.168 Da
  • Monoisotopic mass173.047684 Da
  • ChemSpider ID8262

More details:



Featured data source



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

131-91-9 [RN]
1-Nitroso-2-naphthalenol
1-Nitroso-2-naphthol [ACD/IUPAC Name]
1-Nitroso-2-naphthol [German] [ACD/IUPAC Name]
1-Nitroso-2-naphtol [French] [ACD/IUPAC Name]
205-043-0 [EINECS]
2-Naphthalenol, 1-nitroso- [ACD/Index Name]
MFCD00003884 [MDL number]
Nitroso-β-naphthol
QL4725000
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

757I55U2QX [DBID]
10005 [DBID]
114693_ALDRICH [DBID]
AI3-09078 [DBID]
AIDS161193 [DBID]
AIDS-161193 [DBID]
BRN 0776947 [DBID]
C.I. 10000 [DBID]
CCRIS 1556 [DBID]
NSC 4151 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 357.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.7±3.0 kJ/mol
Flash Point: 170.1±23.2 °C
Index of Refraction: 1.630
Molar Refractivity: 48.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.23
ACD/KOC (pH 5.5): 453.98
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 27.18
ACD/KOC (pH 7.4): 340.61
Polar Surface Area: 50 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 50.5±7.0 dyne/cm
Molar Volume: 135.8±7.0 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) =  2.56
    Log Kow (Exper. database match) =  2.28
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.9E-005  (Modified Grain method)
    MP  (exp database):  109.5 deg C
    Subcooled liquid VP: 0.000534 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):  2551
       log Kow used: 2.28 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1000 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1989)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  324.02 mg/L
    Wat Sol (Exper. database match) =  1000.00
       Exper. Ref:  MERCK INDEX (1989)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.73E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.056E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (exp database)
  Log Kaw used:  -7.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7809
   Biowin2 (Non-Linear Model)     :   0.8113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8729  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6376  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3105
   Biowin6 (MITI Non-Linear Model):   0.2202
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3442
 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):  0.0712 Pa (0.000534 mm Hg)
  Log Koa (Koawin est  ): 9.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.21E-005 
       Octanol/air (Koa) model:  0.002 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00152 
       Mackay model           :  0.00336 
       Octanol/air (Koa) model:  0.138 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.3734 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.948 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00244 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9705
      Log Koc:  3.987 

 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 = 1.056 (BCF = 11.37)
       log Kow used: 2.28 (expkow database)

 Volatilization from Water:
    Henry LC:  5.73E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.345E+006  hours   (5.603E+004 days)
    Half-Life from Model Lake : 1.467E+007  hours   (6.112E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       0.0101          1.9          1000       
   Water     20.6            360          1000       
   Soil      79.3            720          1000       
   Sediment  0.103           3.24e+003    0          
     Persistence Time: 713 hr




                    

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