ChemSpider 2D Image | [4-(Diethylsulfamoyl)-2-nitrophenoxy]acetic acid | C12H16N2O7S

[4-(Diethylsulfamoyl)-2-nitrophenoxy]acetic acid

  • Molecular FormulaC12H16N2O7S
  • Average mass332.330 Da
  • Monoisotopic mass332.067810 Da
  • ChemSpider ID3068614

More details:

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

[4-(Diethylsulfamoyl)-2-nitrophenoxy]acetic acid [ACD/IUPAC Name]
[4-(Diethylsulfamoyl)-2-nitrophenoxy]essigsäure [German] [ACD/IUPAC Name]
{4-[(diethylamino)sulfonyl]-2-nitrophenoxy}acetic acid
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetic acid
733030-43-8 [RN]
Acetic acid, 2-[4-[(diethylamino)sulfonyl]-2-nitrophenoxy]- [ACD/Index Name]
Acide [4-(diéthylsulfamoyl)-2-nitrophénoxy]acétique [French] [ACD/IUPAC Name]
MFCD04635809 [MDL number]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 524.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 271.0±32.9 °C
Index of Refraction: 1.566
Molar Refractivity: 76.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): -1.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 138 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 57.8±3.0 dyne/cm
Molar Volume: 235.0±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.42E-010  (Modified Grain method)
    Subcooled liquid VP: 5.46E-008 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):  782.3
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  693.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.589E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -11.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4889
   Biowin2 (Non-Linear Model)     :   0.2096
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6017  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7226  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0860
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6193
 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):  7.28E-006 Pa (5.46E-008 mm Hg)
  Log Koa (Koawin est  ): 12.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.412 
       Octanol/air (Koa) model:  2.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0746 E-12 cm3/molecule-sec
      Half-Life =     0.464 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.562 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  77.7
      Log Koc:  1.890 

 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: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.42E+010  hours   (1.008E+009 days)
    Half-Life from Model Lake :  2.64E+011  hours   (1.1E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.28e-005       11.1         1000       
   Water     38.3            900          1000       
   Soil      61.6            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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