ChemSpider 2D Image | naroparcil | C19H17NO4S2

naroparcil

  • Molecular FormulaC19H17NO4S2
  • Average mass387.473 Da
  • Monoisotopic mass387.059906 Da
  • ChemSpider ID2310101

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

120819-70-7 [RN]
4-(4-((5-Thio-b-D-xylopyranosyl)thio)benzoyl)benzonitrile
4-{4-[(5-Thio-β-D-xylopyranosyl)thio]benzoyl}benzonitril [German] [ACD/IUPAC Name]
4-{4-[(5-Thio-β-D-xylopyranosyl)thio]benzoyl}benzonitrile [ACD/IUPAC Name]
4-{4-[(5-Thio-β-D-xylopyranosyl)thio]benzoyl}benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-[4-[(5-thio-β-D-xylopyranosyl)thio]benzoyl]- [ACD/Index Name]
naroparcil [INN]
Naroparcil [INN]
p-(p-((5-Thio-β-D-xylopyranosyl)thio)benzoyl)benzonitrile.
4-(4-{[(2S,3R,4S,5S)-3,4,5-TRIHYDROXYTHIAN-2-YL]SULFANYL}BENZOYL)BENZONITRILE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 643.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.8±3.0 kJ/mol
Flash Point: 342.8±31.5 °C
Index of Refraction: 1.725
Molar Refractivity: 102.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 22.13
ACD/KOC (pH 5.5): 319.45
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 22.13
ACD/KOC (pH 7.4): 319.45
Polar Surface Area: 152 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 86.5±5.0 dyne/cm
Molar Volume: 258.1±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.43E-017  (Modified Grain method)
    Subcooled liquid VP: 2.03E-014 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):  249.8
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3684.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.312E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -16.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3531
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7180  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5896  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3675
   Biowin6 (MITI Non-Linear Model):   0.0198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1168
 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):  2.71E-012 Pa (2.03E-014 mm Hg)
  Log Koa (Koawin est  ): 17.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E+006 
       Octanol/air (Koa) model:  2.29E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.7670 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.646 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  180.4
      Log Koc:  2.256 

 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 = -0.728 (BCF = 0.1872)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.92E+015  hours   (1.633E+014 days)
    Half-Life from Model Lake : 4.276E+016  hours   (1.782E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.000284        1.29         1000       
   Water     40.1            900          1000       
   Soil      59.8            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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