ChemSpider 2D Image | 5-Azathianaphthene | C7H5NS

5-Azathianaphthene

  • Molecular FormulaC7H5NS
  • Average mass135.186 Da
  • Monoisotopic mass135.014267 Da
  • ChemSpider ID60824

More details:

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

205-984-7 [EINECS]
272-14-0 [RN]
5-Azathianaphthene
Thieno[3,2-c]pyridin [German] [ACD/IUPAC Name]
thieno[3,2-c]pyridine [ACD/Index Name] [ACD/IUPAC Name]
Thiéno[3,2-c]pyridine [French] [ACD/IUPAC Name]
"THIENO(3,2-C)PYRIDINE"|"THIENO[3,2-C]PYRIDINE"
[272-14-0] [RN]
118-70-7 [RN]
2-Nitroacetamide ammonium
More...

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

7F0Y9D444I [DBID]
AI-942/25034343 [DBID]
CCRIS 4693 [DBID]
UNII:7F0Y9D444I [DBID]
UNII-7F0Y9D444I [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: 255.1±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.3±3.0 kJ/mol
Flash Point: 112.3±10.2 °C
Index of Refraction: 1.689
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 26.24
ACD/KOC (pH 5.5): 341.49
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.75
ACD/KOC (pH 7.4): 413.26
Polar Surface Area: 41 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 106.3±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) =  1.96
    Log Kow (Exper. database match) =  1.74
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0143  (Modified Grain method)
    Subcooled liquid VP: 0.0281 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):  2863
       log Kow used: 1.74 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18714 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.884E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (exp database)
  Log Kaw used:  -4.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6832
   Biowin2 (Non-Linear Model)     :   0.7482
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9004  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3511
   Biowin6 (MITI Non-Linear Model):   0.3151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3589
 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):  3.75 Pa (0.0281 mm Hg)
  Log Koa (Koawin est  ): 6.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.01E-007 
       Octanol/air (Koa) model:  8.83E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.89E-005 
       Mackay model           :  6.41E-005 
       Octanol/air (Koa) model:  7.06E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.0000 E-12 cm3/molecule-sec
      Half-Life =     0.357 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.278 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.65E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  996.2
      Log Koc:  2.998 

 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 = 0.640 (BCF = 4.363)
       log Kow used: 1.74 (expkow database)

 Volatilization from Water:
    Henry LC:  3.74E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1821  hours   (75.89 days)
    Half-Life from Model Lake : 1.997E+004  hours   (831.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.847           8.56         1000       
   Water     34.2            360          1000       
   Soil      64.9            720          1000       
   Sediment  0.0948          3.24e+003    0          
     Persistence Time: 418 hr

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