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ChemSpider 2D Image | Talsupram | C20H25NS

Talsupram

  • Molecular FormulaC20H25NS
  • Average mass311.484 Da
  • Monoisotopic mass311.170776 Da
  • ChemSpider ID30557

More details:






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

1,3-Dihydro-N,3,3-trimethyl-1-phenylbenzo(c)thiophene-1-propylamine
21489-20-3 [RN]
25487-28-9 [RN]
3-(3,3-Dimethyl-1-phenyl-1,3-dihydro-2-benzothiophen-1-yl)-N-methyl-1-propanamin [German] [ACD/IUPAC Name]
3-(3,3-Dimethyl-1-phenyl-1,3-dihydro-2-benzothiophen-1-yl)-N-methyl-1-propanamine [ACD/IUPAC Name]
3-(3,3-Diméthyl-1-phényl-1,3-dihydro-2-benzothiophén-1-yl)-N-méthyl-1-propanamine [French] [ACD/IUPAC Name]
3-(3,3-Dimethyl-1-phenyl-1,3-dihydro-2-benzothiophen-1-yl)-N-methylpropan-1-amine
3076
Benzo(c)thiophene-1-propanamine, 1,3-dihydro-N,3,3-trimethyl-1-phenyl-
Benzo[c]thiophene-1-propanamine, 1,3-dihydro-N,3,3-trimethyl-1-phenyl- [ACD/Index Name]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 427.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 212.4±28.7 °C
Index of Refraction: 1.569
Molar Refractivity: 97.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.08
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 5.66
ACD/KOC (pH 5.5): 15.87
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 10.49
ACD/KOC (pH 7.4): 29.45
Polar Surface Area: 37 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 298.4±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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-007  (Modified Grain method)
    Subcooled liquid VP: 6.82E-006 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):  2.124
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25521 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.828E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -7.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5133
   Biowin2 (Non-Linear Model)     :   0.1244
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1330  (months      )
   Biowin4 (Primary Survey Model) :   3.1396  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1774
   Biowin6 (MITI Non-Linear Model):   0.0286
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4565
 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):  0.000909 Pa (6.82E-006 mm Hg)
  Log Koa (Koawin est  ): 12.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0033 
       Octanol/air (Koa) model:  1.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.106 
       Mackay model           :  0.209 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.2587 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.438 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.026E+006
      Log Koc:  6.011 

 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 = 3.540 (BCF = 3469)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.905E+005  hours   (2.46E+004 days)
    Half-Life from Model Lake : 6.442E+006  hours   (2.684E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.66  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       0.00554         2.88         1000       
   Water     4.18            1.44e+003    1000       
   Soil      59.3            2.88e+003    1000       
   Sediment  36.5            1.3e+004     0          
     Persistence Time: 4.08e+003 hr




                    

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