ChemSpider 2D Image | 2-Amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile | C10H12N2S

2-Amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

  • Molecular FormulaC10H12N2S
  • Average mass192.281 Da
  • Monoisotopic mass192.072113 Da
  • ChemSpider ID514419

More details:






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

2-Amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile [ACD/IUPAC Name]
2-Amino-6-méthyl-4,5,6,7-tétrahydro-1-benzothiophène-3-carbonitrile [French] [ACD/IUPAC Name]
2-Amino-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile
2-Amino-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carbonitrile
42225-04-7 [RN]
Benzo[b]thiophene-3-carbonitrile, 2-amino-4,5,6,7-tetrahydro-6-methyl- [ACD/Index Name]
(6R)-2-Amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile [ACD/IUPAC Name]
(6S)-2-Amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile [ACD/IUPAC Name]
[42225-04-7] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-777/09840029 [DBID]
MFCD00128282 [DBID]
ZERO/000219 [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: 392.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 191.4±27.9 °C
Index of Refraction: 1.607
Molar Refractivity: 54.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 81.54
ACD/KOC (pH 5.5): 812.40
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 81.54
ACD/KOC (pH 7.4): 812.41
Polar Surface Area: 78 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 57.1±5.0 dyne/cm
Molar Volume: 156.8±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000268 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):  1.803e+004
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.059e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.139E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -4.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.513
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1168
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7163  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5484  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3171
   Biowin6 (MITI Non-Linear Model):   0.0775
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6132
 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):  0.0357 Pa (0.000268 mm Hg)
  Log Koa (Koawin est  ): 5.513
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.4E-005 
       Octanol/air (Koa) model:  8E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00302 
       Mackay model           :  0.00667 
       Octanol/air (Koa) model:  6.4E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.9890 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.972 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.402500 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.715 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00485 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  806.9
      Log Koc:  2.907 

 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 = 0.352 (BCF = 2.251)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      462.7  hours   (19.28 days)
    Half-Life from Model Lake :       5164  hours   (215.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.108           1.28         1000       
   Water     44.3            900          1000       
   Soil      55.4            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 628 hr




                    

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