ChemSpider 2D Image | 1-phenyl-1-thien-2-ylmethanamine | C11H11NS

1-phenyl-1-thien-2-ylmethanamine

  • Molecular FormulaC11H11NS
  • Average mass189.277 Da
  • Monoisotopic mass189.061218 Da
  • ChemSpider ID297419

More details:

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

1-Phenyl-1-(2-thienyl)methanamin [German] [ACD/IUPAC Name]
1-Phenyl-1-(2-thienyl)methanamine [ACD/IUPAC Name]
1-Phényl-1-(2-thiényl)méthanamine [French] [ACD/IUPAC Name]
1-PHENYL-1-(THIOPHEN-2-YL)METHANAMINE
1-phenyl-1-thien-2-ylmethanamine
2-Thiophenemethanamine, α-phenyl- [ACD/Index Name]
5693-42-5 [RN]
C-Phenyl-C-thiophen-2-yl-methylamine
[phenyl(2-thienyl)methyl]amine
1213327-20-8 [RN]
More...

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

BAS 14134336 [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: 313.8±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.5±3.0 kJ/mol
    Flash Point: 143.6±23.7 °C
    Index of Refraction: 1.624
    Molar Refractivity: 57.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.47
    ACD/LogD (pH 5.5): 0.07
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.99
    ACD/LogD (pH 7.4): 1.78
    ACD/BCF (pH 7.4): 8.77
    ACD/KOC (pH 7.4): 101.08
    Polar Surface Area: 54 Å2
    Polarizability: 22.8±0.5 10-24cm3
    Surface Tension: 48.4±3.0 dyne/cm
    Molar Volume: 162.7±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000292  (Modified Grain method)
    Subcooled liquid VP: 0.00128 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):  3531
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  836.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.060E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -5.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9394
   Biowin2 (Non-Linear Model)     :   0.9619
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8273  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6228  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2383
   Biowin6 (MITI Non-Linear Model):   0.1193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5012
 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):  0.171 Pa (0.00128 mm Hg)
  Log Koa (Koawin est  ): 8.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E-005 
       Octanol/air (Koa) model:  7.41E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000635 
       Mackay model           :  0.0014 
       Octanol/air (Koa) model:  0.0059 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.2775 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.937 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7763
      Log Koc:  3.890 

 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 = 1.243 (BCF = 17.51)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.006E+004  hours   (1252 days)
    Half-Life from Model Lake :  3.28E+005  hours   (1.367E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.16  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       0.216           3.87         1000       
   Water     23.3            360          1000       
   Soil      76.3            720          1000       
   Sediment  0.168           3.24e+003    0          
     Persistence Time: 548 hr

    Click to predict properties on the Chemicalize site


    Advertisement