ChemSpider 2D Image | Methyl (3S)-3-(hydroxymethyl)-1,3,4,9-tetrahydro-2H-beta-carboline-2-carbodithioate | C14H16N2OS2

Methyl (3S)-3-(hydroxymethyl)-1,3,4,9-tetrahydro-2H-β-carboline-2-carbodithioate

  • Molecular FormulaC14H16N2OS2
  • Average mass292.420 Da
  • Monoisotopic mass292.070404 Da
  • ChemSpider ID111945

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-3-(Hydroxyméthyl)-1,3,4,9-tétrahydro-2H-β-carboline-2-carbodithioate de méthyle [French] [ACD/IUPAC Name]
2H-Pyrido(3,4-b)indole-2-carbodithioic acid, 1,3,4,9-tetrahydro-3-(hydroxymethyl)-, methyl ester, (S)-
2H-Pyrido[3,4-b]indole-2-carbodithioic acid, 1,3,4,9-tetrahydro-3-(hydroxymethyl)-, methyl ester, (3S)- [ACD/Index Name]
Methyl (3S)-3-(hydroxymethyl)-1,3,4,9-tetrahydro-2H-β-carboline-2-carbodithioate [ACD/IUPAC Name]
Methyl-(3S)-3-(hydroxymethyl)-1,3,4,9-tetrahydro-2H-β-carbolin-2-carbodithioat [German] [ACD/IUPAC Name]
96086-52-1 [RN]
METHYL (3S)-3-(HYDROXYMETHYL)-1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOLE-2-CARBODITHIOATE
METHYL (3S)-3-(HYDROXYMETHYL)-1H,3H,4H,9H-PYRIDO[3,4-B]INDOLE-2-CARBODITHIOATE
METHYL 1,2,3,4-TETRAHYDRO-3-HYDROXYMETHYL-SS-CARBOLINE-2-CARBODITHIOATE
methyl 1,2,3,4-tetrahydro-3-hydroxymethyl-β-carboline-2-carbodithioate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 506.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 260.0±32.9 °C
Index of Refraction: 1.737
Molar Refractivity: 85.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.29
ACD/KOC (pH 5.5): 607.19
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.29
ACD/KOC (pH 7.4): 607.19
Polar Surface Area: 97 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 73.7±3.0 dyne/cm
Molar Volume: 211.4±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-011  (Modified Grain method)
    Subcooled liquid VP: 1.37E-009 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):  2758
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34483 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.776E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -11.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9013
   Biowin2 (Non-Linear Model)     :   0.8265
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5914  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6804  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0564
   Biowin6 (MITI Non-Linear Model):   0.0190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4439
 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):  1.83E-007 Pa (1.37E-009 mm Hg)
  Log Koa (Koawin est  ): 13.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.4 
       Octanol/air (Koa) model:  16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 310.0524 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.838 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  466.6
      Log Koc:  2.669 

 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 = 0.183 (BCF = 1.525)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.735E+010  hours   (1.14E+009 days)
    Half-Life from Model Lake : 2.984E+011  hours   (1.243E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       0.0003          0.828        1000       
   Water     23.3            900          1000       
   Soil      76.6            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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