ChemSpider 2D Image | 2-Amino-4,5,6,7-tetrahydro-6-propylbenzo[b]thiophene-3-carbonitrile | C12H16N2S

2-Amino-4,5,6,7-tetrahydro-6-propylbenzo[b]thiophene-3-carbonitrile

  • Molecular FormulaC12H16N2S
  • Average mass220.334 Da
  • Monoisotopic mass220.103424 Da
  • ChemSpider ID2161526

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

2-Amino-4,5,6,7-tetrahydro-6-propylbenzo[b]thiophene-3-carbonitrile
2-Amino-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile [ACD/IUPAC Name]
2-Amino-6-propyl-4,5,6,7-tétrahydro-1-benzothiophène-3-carbonitrile [French] [ACD/IUPAC Name]
350996-91-7 [RN]
Benzo[b]thiophene-3-carbonitrile, 2-amino-4,5,6,7-tetrahydro-6-propyl- [ACD/Index Name]
(6S)-2-Amino-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile [ACD/IUPAC Name]
2-Amino-6-methyl-4,5,6,7-tetrahydrobenzo[b]-thiophene-3-carboxylic acid methyl ester
2-amino-6-propyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile
2-Amino-6-propyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0031542.P001 [DBID]
CBMicro_031387 [DBID]
MFCD01993616 [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: 410.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.3±3.0 kJ/mol
    Flash Point: 202.2±28.7 °C
    Index of Refraction: 1.584
    Molar Refractivity: 63.4±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.79
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 365.64
    ACD/KOC (pH 5.5): 2378.15
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 365.65
    ACD/KOC (pH 7.4): 2378.17
    Polar Surface Area: 78 Å2
    Polarizability: 25.1±0.5 10-24cm3
    Surface Tension: 52.9±5.0 dyne/cm
    Molar Volume: 189.6±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.75E-006  (Modified Grain method)
    Subcooled liquid VP: 7.44E-005 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):  1871
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10233 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 :   3.10E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.046E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -3.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1035
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6543  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5079  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3325
   Biowin6 (MITI Non-Linear Model):   0.0811
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6652
 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):  0.00992 Pa (7.44E-005 mm Hg)
  Log Koa (Koawin est  ): 6.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000302 
       Octanol/air (Koa) model:  4.34E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0108 
       Mackay model           :  0.0236 
       Octanol/air (Koa) model:  3.47E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.2259 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.949 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): 0.0172 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2875
      Log Koc:  3.459 

 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 = 1.109 (BCF = 12.84)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      281.9  hours   (11.74 days)
    Half-Life from Model Lake :       3199  hours   (133.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.90  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.63  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.072           1.26         1000       
   Water     25.2            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  0.159           8.1e+003     0          
     Persistence Time: 879 hr

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