ChemSpider 2D Image | Ethyl 2-deoxy-2-[(2,4-dinitrophenyl)amino]-1-thiopentofuranoside | C13H17N3O7S

Ethyl 2-deoxy-2-[(2,4-dinitrophenyl)amino]-1-thiopentofuranoside

  • Molecular FormulaC13H17N3O7S
  • Average mass359.355 Da
  • Monoisotopic mass359.078705 Da
  • ChemSpider ID232614

More details:

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

2-Désoxy-2-[(2,4-dinitrophényl)amino]-1-thiopentofuranoside d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-deoxy-2-[(2,4-dinitrophenyl)amino]-1-thiopentofuranoside [ACD/IUPAC Name]
Ethyl-2-desoxy-2-[(2,4-dinitrophenyl)amino]-1-thiopentofuranosid [German] [ACD/IUPAC Name]
Pentofuranoside, ethyl 2-deoxy-2-[(2,4-dinitrophenyl)amino]-1-thio- [ACD/Index Name]
7115-43-7 [RN]

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

NSC100053 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 625.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.3±3.0 kJ/mol
Flash Point: 331.9±31.5 °C
Index of Refraction: 1.651
Molar Refractivity: 85.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.34
ACD/KOC (pH 5.5): 197.96
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.34
ACD/KOC (pH 7.4): 197.96
Polar Surface Area: 179 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 77.6±5.0 dyne/cm
Molar Volume: 234.4±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.49E-014  (Modified Grain method)
    Subcooled liquid VP: 8.95E-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):  155.6
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14420 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.972E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -17.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2973
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2422  (months      )
   Biowin4 (Primary Survey Model) :   3.2533  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3924
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0177
 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):  1.19E-009 Pa (8.95E-012 mm Hg)
  Log Koa (Koawin est  ): 19.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51E+003 
       Octanol/air (Koa) model:  9.46E+006 
   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 = 122.2844 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.050 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    :  10
      Log Koc:  1.000 

 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 = 0.042 (BCF = 1.1)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.707E+016  hours   (1.128E+015 days)
    Half-Life from Model Lake : 2.953E+017  hours   (1.23E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       4.77e-008       2.1          1000       
   Water     27.5            1.44e+003    1000       
   Soil      72.5            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.72e+003 hr

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