ChemSpider 2D Image | 2-(2-Hydroxy-1-methylhydrazino)-1,4-benzoquinone | C7H8N2O3

2-(2-Hydroxy-1-methylhydrazino)-1,4-benzoquinone

  • Molecular FormulaC7H8N2O3
  • Average mass168.150 Da
  • Monoisotopic mass168.053497 Da
  • ChemSpider ID4510136

More details:

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

2-(2-Hydroxy-1-methylhydrazino)-1,4-benzochinon [German] [ACD/IUPAC Name]
2-(2-Hydroxy-1-methylhydrazino)-1,4-benzoquinone [ACD/IUPAC Name]
2-(2-Hydroxy-1-méthylhydrazino)-1,4-benzoquinone [French] [ACD/IUPAC Name]
2,5-Cyclohexadiene-1,4-dione, 2-(2-hydroxy-1-methylhydrazinyl)- [ACD/Index Name]
1,4-Benzenediol,2-(methylnitrosoamino)-
1,4-Dihydroxy-N-methyl-N-nitroso aniline
151606-30-3 [RN]
2-(Methylnitrosoamino)-1,4-benzenediol
2-(N-methyl-N-nitroso) hydro quinone
2-[(HYDROXYAMINO)(METHYL)AMINO]CYCLOHEXA-2,5-DIENE-1,4-DIONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D8065_SIGMA [DBID]
EU-0100403 [DBID]
Lopac-D-8065 [DBID]
NCGC00015372-01 [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: 300.9±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 62.8±6.0 kJ/mol
Flash Point: 135.8±30.7 °C
Index of Refraction: 1.613
Molar Refractivity: 41.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.32
ACD/LogD (pH 5.5): -0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.19
ACD/LogD (pH 7.4): -0.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.14
Polar Surface Area: 70 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 62.9±5.0 dyne/cm
Molar Volume: 118.6±5.0 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) =  -1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.33E-007  (Modified Grain method)
    Subcooled liquid VP: 7.49E-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):  5.296e+005
       log Kow used: -1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.61E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.898E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.08  (KowWin est)
  Log Kaw used:  -14.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6812
   Biowin2 (Non-Linear Model)     :   0.4292
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7826  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5607  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0934
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2478
 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):  0.000999 Pa (7.49E-006 mm Hg)
  Log Koa (Koawin est  ): 13.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.003 
       Octanol/air (Koa) model:  5.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0979 
       Mackay model           :  0.194 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.9080 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.760 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.146 (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: -1.08 (estimated)

 Volatilization from Water:
    Henry LC:  9.61E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   7.9E+012  hours   (3.292E+011 days)
    Half-Life from Model Lake : 8.618E+013  hours   (3.591E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.54e-009       3.37         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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