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ChemSpider 2D Image | 2,5-Dichloro-N-(2,4-dinitro-1-naphthyl)benzenesulfonamide | C16H9Cl2N3O6S

2,5-Dichloro-N-(2,4-dinitro-1-naphthyl)benzenesulfonamide

  • Molecular FormulaC16H9Cl2N3O6S
  • Average mass442.230 Da
  • Monoisotopic mass440.958923 Da
  • ChemSpider ID149113

More details:

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

2,5-Dichlor-N-(2,4-dinitro-1-naphthyl)benzolsulfonamid [German] [ACD/IUPAC Name]
2,5-Dichloro-N-(2,4-dinitro-1-naphthyl)benzenesulfonamide [ACD/IUPAC Name]
2,5-Dichloro-N-(2,4-dinitro-1-naphtyl)benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 2,5-dichloro-N-(2,4-dinitro-1-naphthalenyl)- [ACD/Index Name]
41657-00-5 [RN]

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

Ent 52766 [DBID]
Ent-52766 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 631.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.4±3.0 kJ/mol
Flash Point: 335.8±34.3 °C
Index of Refraction: 1.724
Molar Refractivity: 103.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.38
ACD/LogD (pH 5.5): 5.13
ACD/BCF (pH 5.5): 3806.62
ACD/KOC (pH 5.5): 10104.16
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 168.30
ACD/KOC (pH 7.4): 446.74
Polar Surface Area: 146 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 80.1±3.0 dyne/cm
Molar Volume: 260.3±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-013  (Modified Grain method)
    Subcooled liquid VP: 1.05E-010 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):  0.06175
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0040202 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.921E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -9.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4379
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4695  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6623  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9006
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1600
 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):  1.4E-008 Pa (1.05E-010 mm Hg)
  Log Koa (Koawin est  ): 14.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  214 
       Octanol/air (Koa) model:  75.9 
   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 =   1.4978 E-12 cm3/molecule-sec
      Half-Life =     7.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    85.693 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    :  2.709E+005
      Log Koc:  5.433 

 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 = 2.944 (BCF = 879.1)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.897E+008  hours   (1.207E+007 days)
    Half-Life from Model Lake :  3.16E+009  hours   (1.317E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       0.0488          171          1000       
   Water     3.51            4.32e+003    1000       
   Soil      87.2            8.64e+003    1000       
   Sediment  9.22            3.89e+004    0          
     Persistence Time: 8.26e+003 hr

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