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ChemSpider 2D Image | 2-(4,5,6,7-Tetrahydro-1-benzothiophen-3-yl)ethanamine | C10H15NS

2-(4,5,6,7-Tetrahydro-1-benzothiophen-3-yl)ethanamine

  • Molecular FormulaC10H15NS
  • Average mass181.298 Da
  • Monoisotopic mass181.092514 Da
  • ChemSpider ID5057007

More details:

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

2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethan-1-amine
2-(4,5,6,7-Tetrahydro-1-benzothiophen-3-yl)ethanamin [German] [ACD/IUPAC Name]
2-(4,5,6,7-Tetrahydro-1-benzothiophen-3-yl)ethanamine [ACD/IUPAC Name]
2-(4,5,6,7-Tétrahydro-1-benzothiophén-3-yl)éthanamine [French] [ACD/IUPAC Name]
2-(4,5,6,7-Tetrahydrobenzo[b]thiophen-3-yl)ethanamine
913526-84-8 [RN]
Benzo[b]thiophene-3-ethanamine, 4,5,6,7-tetrahydro- [ACD/Index Name]
MFCD11053956 [MDL number]
2-(4,5,6,7-tetrahydro-1-benzothien-3-yl)ethanamine
2-(4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl)ethylamine

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

ChemDiv3_014724 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 298.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.8±3.0 kJ/mol
Flash Point: 134.1±25.9 °C
Index of Refraction: 1.587
Molar Refractivity: 54.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): -0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.56
Polar Surface Area: 54 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 162.2±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000832  (Modified Grain method)
    Subcooled liquid VP: 0.003 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):  769
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  701.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.581E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -4.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9791
   Biowin2 (Non-Linear Model)     :   0.9636
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5984  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4239  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1361
   Biowin6 (MITI Non-Linear Model):   0.0876
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3385
 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):  0.4 Pa (0.003 mm Hg)
  Log Koa (Koawin est  ): 8.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5E-006 
       Octanol/air (Koa) model:  3.21E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000271 
       Mackay model           :  0.0006 
       Octanol/air (Koa) model:  0.00256 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.1056 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.756 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000435 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4410
      Log Koc:  3.644 

 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 = 1.876 (BCF = 75.1)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1887  hours   (78.64 days)
    Half-Life from Model Lake :  2.07E+004  hours   (862.6 days)

 Removal In Wastewater Treatment:
    Total removal:              10.06  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.147           3.51         1000       
   Water     18.2            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  0.926           8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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