ChemSpider 2D Image | 2-Methoxy-3-nitrothiophene | C5H5NO3S

2-Methoxy-3-nitrothiophene

  • Molecular FormulaC5H5NO3S
  • Average mass159.163 Da
  • Monoisotopic mass158.999008 Da
  • ChemSpider ID10385282

More details:

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

2-Methoxy-3-nitrothiophen [German] [ACD/IUPAC Name]
2-Methoxy-3-nitrothiophene [ACD/IUPAC Name]
2-Méthoxy-3-nitrothiophène [French] [ACD/IUPAC Name]
Thiophene, 2-methoxy-3-nitro- [ACD/Index Name]
[30549-14-5] [RN]
2-METHOXY-3-NITROTHIOPHENE|2-METHOXY-3-NITROTHIOPHENE
30549-14-5 [RN]
MFCD16622266 [MDL number]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 284.3±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.2±3.0 kJ/mol
    Flash Point: 125.7±21.8 °C
    Index of Refraction: 1.574
    Molar Refractivity: 37.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.65
    ACD/LogD (pH 5.5): 1.58
    ACD/BCF (pH 5.5): 9.42
    ACD/KOC (pH 5.5): 173.32
    ACD/LogD (pH 7.4): 1.58
    ACD/BCF (pH 7.4): 9.42
    ACD/KOC (pH 7.4): 173.32
    Polar Surface Area: 83 Å2
    Polarizability: 15.0±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 114.8±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00936  (Modified Grain method)
    Subcooled liquid VP: 0.0223 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):  971.1
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1289.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.83E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.019E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -4.554  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4986
   Biowin2 (Non-Linear Model)     :   0.6197
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6197  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5868  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2631
   Biowin6 (MITI Non-Linear Model):   0.0526
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5296
 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):  2.97 Pa (0.0223 mm Hg)
  Log Koa (Koawin est  ): 6.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-006 
       Octanol/air (Koa) model:  4.51E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.64E-005 
       Mackay model           :  8.07E-005 
       Octanol/air (Koa) model:  3.61E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8599 E-12 cm3/molecule-sec
      Half-Life =     5.751 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    69.011 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.86E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  75.18
      Log Koc:  1.876 

 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 = 0.618 (BCF = 4.15)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  6.83E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1083  hours   (45.11 days)
    Half-Life from Model Lake : 1.192E+004  hours   (496.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.26            138          1000       
   Water     34.5            900          1000       
   Soil      63.1            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 838 hr

    Click to predict properties on the Chemicalize site


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