ChemSpider 2D Image | varacin A | C10H13NO2S3

varacin A

  • Molecular FormulaC10H13NO2S3
  • Average mass275.411 Da
  • Monoisotopic mass275.010834 Da
  • ChemSpider ID8169140

More details:






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

1,2,3-Benzotrithiole-4-ethanamine, 6,7-dimethoxy- [ACD/Index Name]
2-(6,7-Dimethoxy-1,2,3-benzotrithiol-4-yl)ethanamin [German] [ACD/IUPAC Name]
2-(6,7-Dimethoxy-1,2,3-benzotrithiol-4-yl)ethanamine [ACD/IUPAC Name]
2-(6,7-Diméthoxy-1,2,3-benzotrithiol-4-yl)éthanamine [French] [ACD/IUPAC Name]
varacin A
4-BENZOTRITHIOLEETHANAMINE,6,7-DIMETHOXY-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 454.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.4±3.0 kJ/mol
Flash Point: 228.9±31.5 °C
Index of Refraction: 1.673
Molar Refractivity: 75.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): -0.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.65
Polar Surface Area: 120 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 201.5±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.18E-007  (Modified Grain method)
    Subcooled liquid VP: 1.53E-005 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):  8517
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  119.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.629E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -8.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0888
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4239  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5794  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3193
   Biowin6 (MITI Non-Linear Model):   0.0691
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0190
 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):  0.00204 Pa (1.53E-005 mm Hg)
  Log Koa (Koawin est  ): 9.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00147 
       Octanol/air (Koa) model:  0.00114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0504 
       Mackay model           :  0.105 
       Octanol/air (Koa) model:  0.0834 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 667.5042 E-12 cm3/molecule-sec
      Half-Life =     0.016 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.537 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0779 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2328
      Log Koc:  3.367 

 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 = 0.480 (BCF = 3.02)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.428E+006  hours   (2.262E+005 days)
    Half-Life from Model Lake : 5.922E+007  hours   (2.467E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.002           0.384        1000       
   Water     32.9            900          1000       
   Soil      67              1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement