ChemSpider 2D Image | Amino-1,4-naphthoquinone | C10H7NO2

Amino-1,4-naphthoquinone

  • Molecular FormulaC10H7NO2
  • Average mass173.168 Da
  • Monoisotopic mass173.047684 Da
  • ChemSpider ID65741

More details:

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

1,4-Naphthalenedione, 2-amino- [ACD/Index Name]
1,4-Naphthoquinone, 2-amino-
2348-81-4 [RN]
2-Amino-1,4-naphthochinon [German] [ACD/IUPAC Name]
2-Amino-1,4-naphthoquinone [ACD/IUPAC Name]
2-Amino-1,4-naphtoquinone [French] [ACD/IUPAC Name]
2-aminonaphthalene-1,4-dione
Amino-1,4-naphthoquinone
L66 BV EVJ CZ [WLN]
[2348-81-4] [RN]
More...

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

7GHA3V7I78 [DBID]
AIDS019964 [DBID]
AIDS-019964 [DBID]
NSC 7936 [DBID]
NSC7936 [DBID]
UNII:7GHA3V7I78 [DBID]
UNII-7GHA3V7I78 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 329.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 152.9±27.9 °C
Index of Refraction: 1.645
Molar Refractivity: 46.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 7.56
ACD/KOC (pH 5.5): 148.07
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.56
ACD/KOC (pH 7.4): 148.11
Polar Surface Area: 60 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 60.0±3.0 dyne/cm
Molar Volume: 128.1±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) =  1.01
    Log Kow (Exper. database match) =  1.77
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000287 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):  1.863e+004
       log Kow used: 1.77 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31151 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.45E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.342E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (exp database)
  Log Kaw used:  -9.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8326
   Biowin2 (Non-Linear Model)     :   0.6800
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7960  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5967  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5048
   Biowin6 (MITI Non-Linear Model):   0.3584
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2257
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0383 Pa (0.000287 mm Hg)
  Log Koa (Koawin est  ): 11.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.84E-005 
       Octanol/air (Koa) model:  0.0419 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00282 
       Mackay model           :  0.00623 
       Octanol/air (Koa) model:  0.77 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.1364 E-12 cm3/molecule-sec
      Half-Life =     0.380 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.562 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00453 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.94
      Log Koc:  1.300 

 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 = -0.177 (BCF = 0.6651)
       log Kow used: 1.77 (expkow database)

 Volatilization from Water:
    Henry LC:  8.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.118E+007  hours   (3.799E+006 days)
    Half-Life from Model Lake : 9.947E+008  hours   (4.144E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.000169        8.62         1000       
   Water     25.6            360          1000       
   Soil      74.4            720          1000       
   Sediment  0.0726          3.24e+003    0          
     Persistence Time: 683 hr

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