ChemSpider 2D Image | 1-Benzyl-5-(hydroxymethyl)-6,8-dimethyl-2,3,4-trithia-6,8-diazabicyclo[3.2.2]nonane-7,9-dione | C14H16N2O3S3

1-Benzyl-5-(hydroxymethyl)-6,8-dimethyl-2,3,4-trithia-6,8-diazabicyclo[3.2.2]nonane-7,9-dione

  • Molecular FormulaC14H16N2O3S3
  • Average mass356.483 Da
  • Monoisotopic mass356.032288 Da
  • ChemSpider ID171557

More details:






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

1-Benzyl-5-(hydroxymethyl)-6,8-dimethyl-2,3,4-trithia-6,8-diazabicyclo[3.2.2]nonan-7,9-dion [German] [ACD/IUPAC Name]
1-Benzyl-5-(hydroxymethyl)-6,8-dimethyl-2,3,4-trithia-6,8-diazabicyclo[3.2.2]nonane-7,9-dione [ACD/IUPAC Name]
1-Benzyl-5-(hydroxyméthyl)-6,8-diméthyl-2,3,4-trithia-6,8-diazabicyclo[3.2.2]nonane-7,9-dione [French] [ACD/IUPAC Name]
2,3,4-Trithia-6,8-diazabicyclo[3.2.2]nonane-7,9-dione, 1-(hydroxymethyl)-6,8-dimethyl-5-(phenylmethyl)- [ACD/Index Name]
2,3,4-Trithia-6,8-diazabicyclo(3.2.2)nonane-7,9-dione, 1-(hydroxymethyl)-6,8-dimethyl-5-(phenylmethyl)-
2,3,4-Trithia-6,8-diazabicyclo(3.2.2)nonane-7,9-dione, 1-benzyl-5-hydroxymethyl-6,8-dimethyl-
2-Benzyl-1,4-dimethyl-5-hydroxymethyl-2,5-epi-trithia-3,6-diketopiperazine
2-Benzyl-1,4-dimethyl-5-hydroxymethyl-2,5-epi-trithio-3,6-diketopiperazine
40380-25-4 [RN]

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

BRN 5410853 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 631.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 98.2±3.0 kJ/mol
Flash Point: 335.9±34.3 °C
Index of Refraction: 1.700
Molar Refractivity: 93.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.80
ACD/KOC (pH 5.5): 215.86
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.80
ACD/KOC (pH 7.4): 215.85
Polar Surface Area: 137 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 69.6±3.0 dyne/cm
Molar Volume: 240.6±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-014  (Modified Grain method)
    Subcooled liquid VP: 3.33E-012 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):  0.6126
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9240.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.95E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.240E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -8.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9718
   Biowin2 (Non-Linear Model)     :   0.9670
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9859  (months      )
   Biowin4 (Primary Survey Model) :   3.5032  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2369
   Biowin6 (MITI Non-Linear Model):   0.0374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3493
 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):  4.44E-010 Pa (3.33E-012 mm Hg)
  Log Koa (Koawin est  ): 13.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.76E+003 
       Octanol/air (Koa) model:  3.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 484.4920 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.895 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  359.4
      Log Koc:  2.556 

 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 = 2.226 (BCF = 168.1)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  7.95E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.39E+007  hours   (5.794E+005 days)
    Half-Life from Model Lake : 1.517E+008  hours   (6.32E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       0.0129          0.53         1000       
   Water     11.1            1.44e+003    1000       
   Soil      73.8            2.88e+003    1000       
   Sediment  15.1            1.3e+004     0          
     Persistence Time: 1.91e+003 hr




                    

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