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Search term: NLLZIDRHMVNNIO-UHFFFAOYSA-N (Found by synonym)
ChemSpider 2D Image | 2-(4-Chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(4-sulfamoylphenyl)acetamide | C12H12ClN5O5S

2-(4-Chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(4-sulfamoylphenyl)acetamide

  • Molecular FormulaC12H12ClN5O5S
  • Average mass373.772 Da
  • Monoisotopic mass373.024780 Da
  • ChemSpider ID1283256

More details:

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

1H-Pyrazole-1-acetamide, N-[4-(aminosulfonyl)phenyl]-4-chloro-5-methyl-3-nitro- [ACD/Index Name]
2-(4-Chlor-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(4-sulfamoylphenyl)acetamid [German] [ACD/IUPAC Name]
2-(4-Chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(4-sulfamoylphenyl)acetamide [ACD/IUPAC Name]
2-(4-Chloro-5-méthyl-3-nitro-1H-pyrazol-1-yl)-N-(4-sulfamoylphényl)acétamide [French] [ACD/IUPAC Name]
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(4-sulfamoylphenyl)acetamide
2-(4-Chloro-5-methyl-3-nitro-pyrazol-1-yl)-N-(4-sulfamoyl-phenyl)-acetamide
2-(4-chloro-5-methyl-3-nitropyrazolyl)-N-(4-sulfamoylphenyl)acetamide
352024-68-1 [RN]
AC1LUFFA
AGN-PC-0K6XUF
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/14006232 [DBID]
BAS 01516119 [DBID]
BIM-0012930.P001 [DBID]
CBMicro_012896 [DBID]
ZINC01791975 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.716
    Molar Refractivity: 85.4±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 1.19
    ACD/LogD (pH 5.5): 0.65
    ACD/BCF (pH 5.5): 1.83
    ACD/KOC (pH 5.5): 53.60
    ACD/LogD (pH 7.4): 0.65
    ACD/BCF (pH 7.4): 1.82
    ACD/KOC (pH 7.4): 53.46
    Polar Surface Area: 161 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 76.6±7.0 dyne/cm
    Molar Volume: 217.2±7.0 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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6E-013  (Modified Grain method)
    Subcooled liquid VP: 1.79E-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):  80.97
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1234.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.644E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -16.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3470
   Biowin2 (Non-Linear Model)     :   0.0278
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8679  (months      )
   Biowin4 (Primary Survey Model) :   3.1717  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3309
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0756
 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):  2.39E-008 Pa (1.79E-010 mm Hg)
  Log Koa (Koawin est  ): 17.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  126 
       Octanol/air (Koa) model:  1.37E+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 =  39.4911 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.250 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    :  272.8
      Log Koc:  2.436 

 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 = 0.517 (BCF = 3.285)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.778E+014  hours   (2.824E+013 days)
    Half-Life from Model Lake : 7.394E+015  hours   (3.081E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       1.25e-007       6.5          1000       
   Water     32.8            1.44e+003    1000       
   Soil      67.1            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.54e+003 hr

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