ChemSpider 2D Image | N-(2,5-Diethoxy-4-nitrophenyl)-2-[(2-hydroxyethyl)sulfanyl]acetamide | C14H20N2O6S

N-(2,5-Diethoxy-4-nitrophenyl)-2-[(2-hydroxyethyl)sulfanyl]acetamide

  • Molecular FormulaC14H20N2O6S
  • Average mass344.383 Da
  • Monoisotopic mass344.104218 Da
  • ChemSpider ID2213607

More details:

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

Acetamide, N-(2,5-diethoxy-4-nitrophenyl)-2-[(2-hydroxyethyl)thio]- [ACD/Index Name]
N-(2,5-Diethoxy-4-nitrophenyl)-2-[(2-hydroxyethyl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(2,5-Diethoxy-4-nitrophenyl)-2-[(2-hydroxyethyl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(2,5-Diéthoxy-4-nitrophényl)-2-[(2-hydroxyéthyl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
N-(2,5-diethoxy-4-nitrophenyl)-2-[(2-hydroxyethyl)thio]acetamide

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

ZINC04952561 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 583.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 306.7±30.1 °C
Index of Refraction: 1.597
Molar Refractivity: 88.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.17
ACD/KOC (pH 5.5): 523.81
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.16
ACD/KOC (pH 7.4): 523.77
Polar Surface Area: 139 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 259.9±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-013  (Modified Grain method)
    Subcooled liquid VP: 1.94E-011 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):  55.7
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  558.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.78E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.058E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -17.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9113
   Biowin2 (Non-Linear Model)     :   0.9805
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2581  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7316  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4426
   Biowin6 (MITI Non-Linear Model):   0.0543
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3229
 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):  2.59E-009 Pa (1.94E-011 mm Hg)
  Log Koa (Koawin est  ): 19.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E+003 
       Octanol/air (Koa) model:  7.36E+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 =  47.4364 E-12 cm3/molecule-sec
      Half-Life =     0.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.706 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    :  28.95
      Log Koc:  1.462 

 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 = 0.174 (BCF = 1.492)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  7.78E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.397E+016  hours   (5.819E+014 days)
    Half-Life from Model Lake : 1.524E+017  hours   (6.348E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       5.17e-008       5.41         1000       
   Water     23.4            900          1000       
   Soil      76.5            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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