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Search term: 85-81-4 (Found by approved synonym)
ChemSpider 2D Image | VC0365000 | C10H8N2O3

VC0365000

  • Molecular FormulaC10H8N2O3
  • Average mass204.182 Da
  • Monoisotopic mass204.053497 Da
  • ChemSpider ID6563

More details:

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

201-633-7 [EINECS]
6-Methoxy-8-nitrochinolin [German] [ACD/IUPAC Name]
6-Méthoxy-8-nitroquinoléine [French] [ACD/IUPAC Name]
6-Methoxy-8-nitroquinoline [ACD/IUPAC Name]
85-81-4 [RN]
MFCD00006802 [MDL number]
Quinoline, 6-methoxy-8-nitro- [ACD/Index Name]
VC0365000
6-Hydroxy-8-nitroquinoline
6-Methoxy-8-nitro-quinoline
More...

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

ATS412O1XO [DBID]
206571_ALDRICH [DBID]
AI3-16314 [DBID]
AIDS020692 [DBID]
AIDS-020692 [DBID]
BRN 0168992 [DBID]
CCRIS 4693 [DBID]
e2 [DBID]
NSC 1883 [DBID]
NSC1883 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 373.1±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.6±3.0 kJ/mol
Flash Point: 179.4±23.7 °C
Index of Refraction: 1.646
Molar Refractivity: 55.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.56
ACD/KOC (pH 5.5): 281.65
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.56
ACD/KOC (pH 7.4): 281.66
Polar Surface Area: 68 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 152.6±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) =  2.04
    Log Kow (Exper. database match) =  1.87
       Exper. Ref:  Debnath,AK et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.61E-006  (Modified Grain method)
    MP  (exp database):  159 deg C
    Subcooled liquid VP: 0.000203 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):  429.1
       log Kow used: 1.87 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2142.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-010  atm-m3/mole
   Group Method:   1.04E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.391E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (exp database)
  Log Kaw used:  -8.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4772
   Biowin2 (Non-Linear Model)     :   0.4623
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5202  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5219  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1538
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2433
 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):  0.0271 Pa (0.000203 mm Hg)
  Log Koa (Koawin est  ): 10.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000111 
       Octanol/air (Koa) model:  0.00277 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00399 
       Mackay model           :  0.00879 
       Octanol/air (Koa) model:  0.181 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5737 E-12 cm3/molecule-sec
      Half-Life =     2.339 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.063 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00639 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1540
      Log Koc:  3.187 

 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 = 0.740 (BCF = 5.494)
       log Kow used: 1.87 (expkow database)

 Volatilization from Water:
    Henry LC:  1.04E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.045E+004  hours   (3352 days)
    Half-Life from Model Lake : 8.777E+005  hours   (3.657E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.101           56.1         1000       
   Water     25.9            900          1000       
   Soil      73.9            1.8e+003     1000       
   Sediment  0.0869          8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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