ChemSpider 2D Image | 5-Chloro-3-methyl-2-nitrobenzofuran | C9H6ClNO3

5-Chloro-3-methyl-2-nitrobenzofuran

  • Molecular FormulaC9H6ClNO3
  • Average mass211.602 Da
  • Monoisotopic mass211.003616 Da
  • ChemSpider ID33409

More details:

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

33094-74-5 [RN]
5-Chlor-3-methyl-2-nitro-1-benzofuran [German] [ACD/IUPAC Name]
5-Chloro-3-methyl-2-nitro-1-benzofuran [ACD/IUPAC Name]
5-Chloro-3-méthyl-2-nitro-1-benzofurane [French] [ACD/IUPAC Name]
5-Chloro-3-methyl-2-nitrobenzofuran
Benzofuran, 5-chloro-3-methyl-2-nitro- [ACD/Index Name]
2-Nitro-3-methyl-5-chlorobenzofuran
6-Methoxy-2-methyl-3aH-benzimidazole [ACD/IUPAC Name]
6-methoxy-2-methyl-3aH-benzimidazole;5-Methoxy-2-methyl-1H-benzoimidazole
MFCD01659806

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

BRN 1374808 [DBID]
NSC 170704 [DBID]
NSC170704 [DBID]
R 5216 [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: 325.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.5±3.0 kJ/mol
Flash Point: 150.7±26.5 °C
Index of Refraction: 1.639
Molar Refractivity: 52.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 343.07
ACD/KOC (pH 5.5): 2272.13
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 343.07
ACD/KOC (pH 7.4): 2272.13
Polar Surface Area: 59 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 146.4±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000616 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):  14.48
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.123 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.731E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -4.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2140
   Biowin2 (Non-Linear Model)     :   0.0190
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2805  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2002  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0327
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4383
 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):  0.0821 Pa (0.000616 mm Hg)
  Log Koa (Koawin est  ): 7.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.65E-005 
       Octanol/air (Koa) model:  1.26E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00132 
       Mackay model           :  0.00291 
       Octanol/air (Koa) model:  0.00101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2962 E-12 cm3/molecule-sec
      Half-Life =     3.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.940 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00212 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3140
      Log Koc:  3.497 

 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 = 2.032 (BCF = 107.7)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      505.4  hours   (21.06 days)
    Half-Life from Model Lake :       5636  hours   (234.8 days)

 Removal In Wastewater Treatment:
    Total removal:              14.30  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.02  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.42            77.9         1000       
   Water     17.2            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  1.4             8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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