ChemSpider 2D Image | 2-Amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile | C11H14N2S

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

  • Molecular FormulaC11H14N2S
  • Average mass206.307 Da
  • Monoisotopic mass206.087769 Da
  • ChemSpider ID514432

More details:






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

2-Amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile [ACD/IUPAC Name]
2-Amino-6-éthyl-4,5,6,7-tétrahydro-1-benzothiophène-3-carbonitrile [French] [ACD/IUPAC Name]
2-AMINO-6-ETHYL-4,5,6,7-TETRAHYDRO-BENZO(B)THIOPHENE-3-CARBONITRILE
2-Amino-6-ethyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carbonitrile
Benzo[b]thiophene-3-carbonitrile, 2-amino-6-ethyl-4,5,6,7-tetrahydro- [ACD/Index Name]
[329222-96-0]
2-AMINO-6-BENZYLTHIOPURINE
2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzo[b]thiophene-3-carbonitrile
2-Amino-6-ethyl-4,5,6,7-tetrahydro-benzo[ b ]thiop
More...

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

MFCD01114964 [DBID]
AK-777/09836054 [DBID]
BAS 00750887 [DBID]
BIM-0028006.P001 [DBID]
CBMicro_027941 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 401.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.2±3.0 kJ/mol
Flash Point: 196.5±28.7 °C
Index of Refraction: 1.594
Molar Refractivity: 58.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 149.11
ACD/KOC (pH 5.5): 1251.44
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 149.12
ACD/KOC (pH 7.4): 1251.45
Polar Surface Area: 78 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 54.8±5.0 dyne/cm
Molar Volume: 173.2±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00014 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):  5822
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32996 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 :   2.33E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.922E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -4.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1102
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6853  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5282  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3248
   Biowin6 (MITI Non-Linear Model):   0.0793
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6392
 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):  0.0187 Pa (0.00014 mm Hg)
  Log Koa (Koawin est  ): 5.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000161 
       Octanol/air (Koa) model:  1.87E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00577 
       Mackay model           :  0.0127 
       Octanol/air (Koa) model:  1.49E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.8129 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.959 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): 0.00923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1559
      Log Koc:  3.193 

 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 = 0.731 (BCF = 5.377)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      362.4  hours   (15.1 days)
    Half-Life from Model Lake :       4074  hours   (169.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0888          1.27         1000       
   Water     34.2            900          1000       
   Soil      65.6            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 739 hr




                    

Click to predict properties on the Chemicalize site






Advertisement