ChemSpider 2D Image | MFCD01830421 | C9H6N2S

MFCD01830421

  • Molecular FormulaC9H6N2S
  • Average mass174.222 Da
  • Monoisotopic mass174.025162 Da
  • ChemSpider ID718039

More details:

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

34761-14-3 [RN]
3-amino-1-benzothiophen-2-carbonitril
3-Amino-1-benzothiophen-2-carbonitril [German] [ACD/IUPAC Name]
3-Amino-1-benzothiophene-2-carbonitrile [ACD/IUPAC Name]
3-Amino-1-benzothiophène-2-carbonitrile [French] [ACD/IUPAC Name]
3-aminobenzo[b]thiophene-2-carbonitrile
Benzo[b]thiophene-2-carbonitrile, 3-amino- [ACD/Index Name]
MFCD01830421
34993-74-3 [RN]

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

AA-516/30131056 [DBID]
ZINC00339113 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 397.1±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 193.9±23.7 °C
Index of Refraction: 1.723
Molar Refractivity: 50.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.34
ACD/KOC (pH 5.5): 361.80
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.34
ACD/KOC (pH 7.4): 361.80
Polar Surface Area: 78 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 70.9±5.0 dyne/cm
Molar Volume: 127.8±5.0 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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000115 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):  447.6
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  459.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.76E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.685E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -7.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7379
   Biowin2 (Non-Linear Model)     :   0.9634
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5968  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4228  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1407
   Biowin6 (MITI Non-Linear Model):   0.0467
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1765
 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):  0.0153 Pa (0.000115 mm Hg)
  Log Koa (Koawin est  ): 9.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000196 
       Octanol/air (Koa) model:  0.00091 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00702 
       Mackay model           :  0.0154 
       Octanol/air (Koa) model:  0.0679 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.3762 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.959 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  997.3
      Log Koc:  2.999 

 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 = 0.971 (BCF = 9.345)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  9.76E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.918E+005  hours   (3.299E+004 days)
    Half-Life from Model Lake : 8.638E+006  hours   (3.599E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00866         5.92         1000       
   Water     20.4            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  0.0979          8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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