ChemSpider 2D Image | (E)-2-(2-Nitroprop-1-enyl)thiophene | C7H7NO2S

(E)-2-(2-Nitroprop-1-enyl)thiophene

  • Molecular FormulaC7H7NO2S
  • Average mass169.201 Da
  • Monoisotopic mass169.019745 Da
  • ChemSpider ID1267334

  • Double-bond stereo - Double-bond stereo

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

(E)-2-(2-Nitroprop-1-enyl)thiophene
2-[(1E)-2-Nitro-1-propen-1-yl]thiophen [German] [ACD/IUPAC Name]
2-[(1E)-2-Nitro-1-propen-1-yl]thiophene [ACD/IUPAC Name]
2-[(1E)-2-Nitro-1-propén-1-yl]thiophène [French] [ACD/IUPAC Name]
2-[(1E)-2-Nitroprop-1-en-1-yl]thiophene
MFCD00175171 [MDL number]
Thiophene, 2-[(1E)-2-nitro-1-propen-1-yl]- [ACD/Index Name]
131981-74-3 [RN]
2-((1E)-2-nitroprop-1-enyl)thiophene
2-(2-nitroprop-1-en-1-yl)thiophene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AB-337/25021033 [DBID]
ZINC04709214 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 273.5±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.1±3.0 kJ/mol
    Flash Point: 119.2±20.4 °C
    Index of Refraction: 1.618
    Molar Refractivity: 46.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.51
    ACD/LogD (pH 5.5): 2.34
    ACD/BCF (pH 5.5): 35.29
    ACD/KOC (pH 5.5): 446.12
    ACD/LogD (pH 7.4): 2.34
    ACD/BCF (pH 7.4): 35.29
    ACD/KOC (pH 7.4): 446.12
    Polar Surface Area: 74 Å2
    Polarizability: 18.4±0.5 10-24cm3
    Surface Tension: 47.7±3.0 dyne/cm
    Molar Volume: 132.5±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00396  (Modified Grain method)
    Subcooled liquid VP: 0.00933 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):  266.7
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  884.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.306E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -3.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.227
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6670
   Biowin2 (Non-Linear Model)     :   0.6470
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8253  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6036  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2400
   Biowin6 (MITI Non-Linear Model):   0.1245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3967
 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):  1.24 Pa (0.00933 mm Hg)
  Log Koa (Koawin est  ): 6.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41E-006 
       Octanol/air (Koa) model:  4.14E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.71E-005 
       Mackay model           :  0.000193 
       Octanol/air (Koa) model:  3.31E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.6057 E-12 cm3/molecule-sec
      Half-Life =     0.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.824 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.365000 E-17 cm3/molecule-sec
      Half-Life =     0.840 Days (at 7E11 mol/cm3)
      Half-Life =     20.149 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00014 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  570
      Log Koc:  2.756 

 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 = 1.082 (BCF = 12.08)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      258.6  hours   (10.78 days)
    Half-Life from Model Lake :       2930  hours   (122.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.676           6.52         1000       
   Water     28.7            360          1000       
   Soil      70.5            720          1000       
   Sediment  0.15            3.24e+003    0          
     Persistence Time: 434 hr

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