ChemSpider 2D Image | MFCD00022529 | C7H5NS

MFCD00022529

  • Molecular FormulaC7H5NS
  • Average mass135.186 Da
  • Monoisotopic mass135.014267 Da
  • ChemSpider ID4576042

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(2-thienyl)-2-propenenitrile|2-THIOPHENEACRYLONITRILE
(2E)-3-(2-Thienyl)acrylonitril [German] [ACD/IUPAC Name]
(2E)-3-(2-Thienyl)acrylonitrile [ACD/IUPAC Name]
(2E)-3-(2-Thiényl)acrylonitrile [French] [ACD/IUPAC Name]
227-928-0 [EINECS]
2-Propenenitrile, 3-(2-thienyl)- [ACD/Index Name]
2-Propenenitrile, 3-(2-thienyl)-, (2E)- [ACD/Index Name]
6041-28-7 [RN]
MFCD00022529
(2E)-3-(2-thienyl)-2-propenenitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02164362 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 264.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.2±3.0 kJ/mol
Flash Point: 113.6±20.4 °C
Index of Refraction: 1.633
Molar Refractivity: 40.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.37
ACD/KOC (pH 5.5): 464.75
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.37
ACD/KOC (pH 7.4): 464.75
Polar Surface Area: 52 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 113.3±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00847  (Modified Grain method)
    Subcooled liquid VP: 0.0145 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):  1825
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4319.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.255E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -3.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9902
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8181  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5875  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4187
   Biowin6 (MITI Non-Linear Model):   0.3262
 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):  1.93 Pa (0.0145 mm Hg)
  Log Koa (Koawin est  ): 5.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E-006 
       Octanol/air (Koa) model:  8.18E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.6E-005 
       Mackay model           :  0.000124 
       Octanol/air (Koa) model:  6.55E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.9837 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  19.1997 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    7.137 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    6.685 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.052500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    21.829 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    10.914 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 9.01E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  181
      Log Koc:  2.258 

 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 = 0.577 (BCF = 3.777)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      204.4  hours   (8.516 days)
    Half-Life from Model Lake :       2327  hours   (96.97 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.49            13.9         1000       
   Water     36              360          1000       
   Soil      62.4            720          1000       
   Sediment  0.0943          3.24e+003    0          
     Persistence Time: 392 hr

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