ChemSpider 2D Image | tandamine | C18H26N2S

tandamine

  • Molecular FormulaC18H26N2S
  • Average mass302.477 Da
  • Monoisotopic mass302.181671 Da
  • ChemSpider ID35851

More details:

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

1-(2-(Dimethylamino)ethyl)-9-ethyl-1,3,4,9-tetrahydro-1-methyl-thiopyrano(3,4-b)indol
1-(2-(Dimethylamino)ethyl)-9-ethyl-1,3,4,9-tetrahydro-1-methylthiopyrano[3,4-b]indole
2-(9-Ethyl-1-methyl-1,3,4,9-tetrahydrothiopyrano[3,4-b]indol-1-yl)-N,N-dimethylethanamin [German] [ACD/IUPAC Name]
2-(9-Ethyl-1-methyl-1,3,4,9-tetrahydrothiopyrano[3,4-b]indol-1-yl)-N,N-dimethylethanamine [ACD/IUPAC Name]
2-(9-Éthyl-1-méthyl-1,3,4,9-tétrahydrothiopyrano[3,4-b]indol-1-yl)-N,N-diméthyléthanamine [French] [ACD/IUPAC Name]
42408-80-0 [RN]
6L5FH5A43E
9-Ethyl-1,3,4,9-tetrahydro-N,N,1-trimethylthiopyrano(3,4-b)indole-1-ethanamine
9-Ethyl-1,3,4,9-tetrahydro-N,N,1-trimethylthiopyrano[3,4-b]indole-1-ethanamine
N-(2-(9-Ethyl-1-methyl-1,3,4,9-tetrahydrothiopyrano[3,4-b]indol-1-yl)ethyl)-N,N-dimethylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3639 [DBID]
AIDS156236 [DBID]
AIDS-156236 [DBID]
AY-23946 [DBID]
NSC305532 [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: 441.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 220.5±28.7 °C
Index of Refraction: 1.595
Molar Refractivity: 93.4±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 1.79
ACD/KOC (pH 5.5): 7.22
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 19.81
ACD/KOC (pH 7.4): 79.93
Polar Surface Area: 33 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 39.2±7.0 dyne/cm
Molar Volume: 274.8±7.0 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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-007  (Modified Grain method)
    Subcooled liquid VP: 6.53E-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):  11.04
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0411 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.734E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -8.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2690
   Biowin2 (Non-Linear Model)     :   0.0094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9890  (months      )
   Biowin4 (Primary Survey Model) :   2.9014  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0582
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4368
 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):  0.000871 Pa (6.53E-006 mm Hg)
  Log Koa (Koawin est  ): 12.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00345 
       Octanol/air (Koa) model:  1.93 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.111 
       Mackay model           :  0.216 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 293.7048 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.221 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.007E+005
      Log Koc:  5.603 

 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 = 2.942 (BCF = 875.7)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.097E+006  hours   (2.541E+005 days)
    Half-Life from Model Lake : 6.652E+007  hours   (2.772E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       0.000782        0.874        1000       
   Water     7.22            1.44e+003    1000       
   Soil      80.7            2.88e+003    1000       
   Sediment  12.1            1.3e+004     0          
     Persistence Time: 3.16e+003 hr

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