ChemSpider 2D Image | N-Benzylglucamine dithiocarbamate | C14H21NO5S2

N-Benzylglucamine dithiocarbamate

  • Molecular FormulaC14H21NO5S2
  • Average mass347.450 Da
  • Monoisotopic mass347.086121 Da
  • ChemSpider ID94831
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

1-[Benzyl(sulfanylcarbonothioyl)amino]-1-deoxy-D-glucitol [ACD/IUPAC Name]
1-[Benzyl(sulfanylcarbonothioyl)amino]-1-desoxy-D-glucitol [German] [ACD/IUPAC Name]
1-[Benzyl(sulfanylcarbonothioyl)amino]-1-désoxy-D-glucitol [French] [ACD/IUPAC Name]
110771-92-1 [RN]
D-Glucitol, 1-deoxy-1-[(mercaptothioxomethyl)(phenylmethyl)amino]- [ACD/Index Name]
N-Benzyl-D-glucamine dithiocarbamate
N-Benzylglucamine dithiocarbamate
[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-(phenylmethyl)amino]methanedithioic acid
[benzyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methanedithioic acid
102996-80-5 [RN]
More...

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

M0OU990U9P [DBID]
UNII:M0OU990U9P [DBID]
UNII-M0OU990U9P [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 625.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.4±3.0 kJ/mol
Flash Point: 332.3±34.3 °C
Index of Refraction: 1.686
Molar Refractivity: 90.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: -0.37
ACD/LogD (pH 5.5): -2.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 175 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 85.7±3.0 dyne/cm
Molar Volume: 236.6±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) =  -0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-015  (Modified Grain method)
    Subcooled liquid VP: 6.51E-013 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):  2.021e+005
       log Kow used: -0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.45E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.415E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.57  (KowWin est)
  Log Kaw used:  -12.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5039
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2532  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9986  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3657
   Biowin6 (MITI Non-Linear Model):   0.1754
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6222
 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):  8.68E-011 Pa (6.51E-013 mm Hg)
  Log Koa (Koawin est  ): 11.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.46E+004 
       Octanol/air (Koa) model:  0.191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.939 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.5265 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.762 Hrs
   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    :  55.72
      Log Koc:  1.746 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.57 (estimated)

 Volatilization from Water:
    Henry LC:  8.45E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.292E+011  hours   (5.381E+009 days)
    Half-Life from Model Lake : 1.409E+012  hours   (5.871E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.19            1.52         1000       
   Water     39.9            208          1000       
   Soil      59.8            416          1000       
   Sediment  0.0692          1.87e+003    0          
     Persistence Time: 277 hr




                    

Click to predict properties on the Chemicalize site






Advertisement