ChemSpider 2D Image | MFCD01859709 | C6H5NO2S

MFCD01859709

  • Molecular FormulaC6H5NO2S
  • Average mass155.174 Da
  • Monoisotopic mass155.004105 Da
  • ChemSpider ID1361840

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(Z)-2-nitroethenyl]thiophene|2-(2-NITROVINYL)THIOPHENE
2-[(Z)-2-Nitrovinyl]thiophen [German] [ACD/IUPAC Name]
2-[(Z)-2-Nitrovinyl]thiophene [ACD/IUPAC Name]
2-[(Z)-2-Nitrovinyl]thiophène [French] [ACD/IUPAC Name]
874-84-0 [RN]
MFCD01859709
Thiophene, 2-[(Z)-2-nitroethenyl]- [ACD/Index Name]
(Z)-2-(2-Nitroethenyl)thiophene
1579321-98-4 [RN]
2-(2-Nitrovinyl)thiophene [ACD/IUPAC Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 269.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.7±3.0 kJ/mol
Flash Point: 116.9±20.4 °C
Index of Refraction: 1.641
Molar Refractivity: 41.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.71
ACD/KOC (pH 5.5): 272.35
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.71
ACD/KOC (pH 7.4): 272.35
Polar Surface Area: 74 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 116.2±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) =  1.77
    Log Kow (Exper. database match) =  1.96
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00827  (Modified Grain method)
    Subcooled liquid VP: 0.0175 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):  621.3
       log Kow used: 1.96 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1700.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.718E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (exp database)
  Log Kaw used:  -4.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6737
   Biowin2 (Non-Linear Model)     :   0.6911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8563  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6239  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2875
   Biowin6 (MITI Non-Linear Model):   0.1770
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4027
 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):  2.33 Pa (0.0175 mm Hg)
  Log Koa (Koawin est  ): 6.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-006 
       Octanol/air (Koa) model:  2.9E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.64E-005 
       Mackay model           :  0.000103 
       Octanol/air (Koa) model:  2.32E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.3697 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  21.8897 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    6.301 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.864 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.210000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    10.914 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     5.457 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 7.46E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  344.8
      Log Koc:  2.538 

 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 = 0.809 (BCF = 6.445)
       log Kow used: 1.96 (expkow database)

 Volatilization from Water:
    Henry LC:  1.89E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      387.2  hours   (16.13 days)
    Half-Life from Model Lake :       4328  hours   (180.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.32  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.2             12           1000       
   Water     32              360          1000       
   Soil      66.7            720          1000       
   Sediment  0.108           3.24e+003    0          
     Persistence Time: 418 hr

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