ChemSpider 2D Image | N,N-dimethyl-5-(methylthio)varacin | C13H19NO2S6

N,N-dimethyl-5-(methylthio)varacin

  • Molecular FormulaC13H19NO2S6
  • Average mass413.685 Da
  • Monoisotopic mass412.973999 Da
  • ChemSpider ID8495044

More details:

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

1,2,3,4,5-Benzopentathiepin-6-ethanamine, 8,9-dimethoxy-N,N-dimethyl-7-(methylthio)- [ACD/Index Name]
2-[8,9-Dimethoxy-7-(methylsulfanyl)-1,2,3,4,5-benzopentathiepin-6-yl]-N,N-dimethylethanamin [German] [ACD/IUPAC Name]
2-[8,9-Dimethoxy-7-(methylsulfanyl)-1,2,3,4,5-benzopentathiepin-6-yl]-N,N-dimethylethanamine [ACD/IUPAC Name]
2-[8,9-Diméthoxy-7-(méthylsulfanyl)-1,2,3,4,5-benzopentathiépin-6-yl]-N,N-diméthyléthanamine [French] [ACD/IUPAC Name]
N,N-dimethyl-5-(methylthio)varacin
159645-82-6 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 554.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 289.0±32.9 °C
Index of Refraction: 1.715
Molar Refractivity: 112.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 1.99
ACD/KOC (pH 5.5): 8.24
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 45.68
ACD/KOC (pH 7.4): 189.41
Polar Surface Area: 174 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 69.4±5.0 dyne/cm
Molar Volume: 286.6±5.0 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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-010  (Modified Grain method)
    Subcooled liquid VP: 2.2E-008 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):  102.1
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8916 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.00E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.130E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -8.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6638
   Biowin2 (Non-Linear Model)     :   0.4964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8391  (months      )
   Biowin4 (Primary Survey Model) :   3.0486  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2171
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3764
 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):  2.93E-006 Pa (2.2E-008 mm Hg)
  Log Koa (Koawin est  ): 11.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02 
       Octanol/air (Koa) model:  0.0646 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.838 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 958.0825 E-12 cm3/molecule-sec
      Half-Life =     0.011 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.038 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.157E+004
      Log Koc:  4.619 

 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 = 1.464 (BCF = 29.11)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  6E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.985E+007  hours   (8.269E+005 days)
    Half-Life from Model Lake : 2.165E+008  hours   (9.021E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       0.00587         0.268        1000       
   Water     15.6            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  0.253           1.3e+004     0          
     Persistence Time: 1.71e+003 hr

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