ChemSpider 2D Image | BENZO[B]THIOPHEN-3-YLMETHYLAMINE | C9H9NS

BENZO[B]THIOPHEN-3-YLMETHYLAMINE

  • Molecular FormulaC9H9NS
  • Average mass163.240 Da
  • Monoisotopic mass163.045563 Da
  • ChemSpider ID2056665

More details:

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

1-(1-Benzothiophen-3-yl)methanamin [German] [ACD/IUPAC Name]
1-(1-Benzothiophen-3-yl)methanamine [ACD/IUPAC Name]
1-(1-Benzothiophén-3-yl)méthanamine [French] [ACD/IUPAC Name]
BENZO[B]THIOPHEN-3-YLMETHYLAMINE
Benzo[b]thiophene-3-methanamine [ACD/Index Name]
(1-benzothiophen-3-yl)methanamine
[40615-04-1] [RN]
1-(1-benzothien-3-yl)methanamine
1-benzothiophen-3-ylmethanamine
1-Benzothiophen-3-Yl-Methanamine
More...

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

MFCD00176440 [DBID]
CDS1_000991 [DBID]
DivK1c_002031 [DBID]
Maybridge1_005743 [DBID]
SDCCGMLS-0065965.P001 [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: 303.9±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.4±3.0 kJ/mol
    Flash Point: 137.6±20.9 °C
    Index of Refraction: 1.692
    Molar Refractivity: 50.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.25
    ACD/LogD (pH 5.5): -0.57
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.36
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.02
    Polar Surface Area: 54 Å2
    Polarizability: 20.2±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 133.0±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00052  (Modified Grain method)
    Subcooled liquid VP: 0.00193 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):  1.16e+004
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2075.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.628E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -5.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8237
   Biowin2 (Non-Linear Model)     :   0.8582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8629  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6555  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2452
   Biowin6 (MITI Non-Linear Model):   0.1197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5289
 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):  0.257 Pa (0.00193 mm Hg)
  Log Koa (Koawin est  ): 7.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-005 
       Octanol/air (Koa) model:  2.18E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000421 
       Mackay model           :  0.000932 
       Octanol/air (Koa) model:  0.00174 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.2317 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.231 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000676 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2391
      Log Koc:  3.379 

 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 = 0.890 (BCF = 7.77)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.309E+004  hours   (962 days)
    Half-Life from Model Lake :  2.52E+005  hours   (1.05E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.32  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       0.189           2.46         1000       
   Water     28.2            360          1000       
   Soil      71.5            720          1000       
   Sediment  0.108           3.24e+003    0          
     Persistence Time: 485 hr

    Click to predict properties on the Chemicalize site


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