ChemSpider 2D Image | N'-[(4-Methoxyphenyl)sulfonyl]-3-(1H-pyrrol-1-yl)-2-thiophenecarbohydrazide | C16H15N3O4S2

N'-[(4-Methoxyphenyl)sulfonyl]-3-(1H-pyrrol-1-yl)-2-thiophenecarbohydrazide

  • Molecular FormulaC16H15N3O4S2
  • Average mass377.438 Da
  • Monoisotopic mass377.050385 Da
  • ChemSpider ID3038734

More details:






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

2-Thiophenecarboxylic acid, 3-(1H-pyrrol-1-yl)-, 2-[(4-methoxyphenyl)sulfonyl]hydrazide [ACD/Index Name]
N'-[(4-Methoxyphenyl)sulfonyl]-3-(1H-pyrrol-1-yl)-2-thiophencarbohydrazid [German] [ACD/IUPAC Name]
N'-[(4-Methoxyphenyl)sulfonyl]-3-(1H-pyrrol-1-yl)-2-thiophenecarbohydrazide [ACD/IUPAC Name]
N'-[(4-Méthoxyphényl)sulfonyl]-3-(1H-pyrrol-1-yl)-2-thiophènecarbohydrazide [French] [ACD/IUPAC Name]
4-METHOXY-N'-((3-(1H-PYRROL-1-YL)-2-THIENYL)CARBONYL)BENZENESULFONOHYDRAZIDE
4-methoxy-N'-{[3-(1H-pyrrol-1-yl)-2-thienyl]carbonyl}benzenesulfonohydrazide
672925-26-7 [RN]
MFCD02102679 [MDL number]
N'-(4-methoxybenzenesulfonyl)-3-(1H-pyrrol-1-yl)thiophene-2-carbohydrazide

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

Bionet1_004170 [DBID]
CDS1_001626 [DBID]
DivK1c_002666 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.672
    Molar Refractivity: 98.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 2.11
    ACD/BCF (pH 5.5): 23.38
    ACD/KOC (pH 5.5): 330.59
    ACD/LogD (pH 7.4): 1.74
    ACD/BCF (pH 7.4): 9.98
    ACD/KOC (pH 7.4): 141.17
    Polar Surface Area: 126 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 59.6±7.0 dyne/cm
    Molar Volume: 262.5±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) =  2.40
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  593.65  (Adapted Stein & Brown method)
        Melting Pt (deg C):  256.35  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.23E-013  (Modified Grain method)
        Subcooled liquid VP: 1.08E-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):  37.59
           log Kow used: 2.40 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  516.36 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
           Thiophenes
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.23E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.267E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.40  (KowWin est)
      Log Kaw used:  -17.040  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.440
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6998
       Biowin2 (Non-Linear Model)     :   0.4744
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3070  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3803  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.5059
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0198
     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):  1.44E-008 Pa (1.08E-010 mm Hg)
      Log Koa (Koawin est  ): 19.440
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  208 
           Octanol/air (Koa) model:  6.76E+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 = 136.0193 E-12 cm3/molecule-sec
          Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.944 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    :  1.844E+004
          Log Koc:  4.266 
    
     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 = 1.148 (BCF = 14.07)
           log Kow used: 2.40 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.23E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.101E+015  hours   (2.125E+014 days)
        Half-Life from Model Lake : 5.564E+016  hours   (2.319E+015 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.84  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.74  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       2.71e-008       1.89         1000       
       Water     17.1            900          1000       
       Soil      82.8            1.8e+003     1000       
       Sediment  0.117           8.1e+003     0          
         Persistence Time: 1.61e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement