ChemSpider 2D Image | 2-(PYRROL-1-YL)BENZOHYDRAZIDE | C11H11N3O

2-(PYRROL-1-YL)BENZOHYDRAZIDE

  • Molecular FormulaC11H11N3O
  • Average mass201.225 Da
  • Monoisotopic mass201.090210 Da
  • ChemSpider ID635671

More details:






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

2-(1H-pyrrol-1-yl)benzene-1-carbohydrazide
2-(1H-Pyrrol-1-yl)benzohydrazid [German] [ACD/IUPAC Name]
2-(1H-Pyrrol-1-yl)benzohydrazide [ACD/IUPAC Name]
2-(1H-Pyrrol-1-yl)benzohydrazide [French] [ACD/IUPAC Name]
2-(PYRROL-1-YL)BENZOHYDRAZIDE
31739-63-6 [RN]
Benzoic acid, 2-(1H-pyrrol-1-yl)-, hydrazide [ACD/Index Name]
[31739-63-6] [RN]
2-pyrrol-1-ylbenzohydrazide
2-Pyrrol-1-yl-benzoic acid hydrazide
More...

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

BIM-0022203.P001 [DBID]
CBMicro_022366 [DBID]
CDS1_000497 [DBID]
DivK1c_001537 [DBID]
Maybridge1_002785 [DBID]
MFCD00118998 [DBID]
SDCCGMLS-0066085.P001 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.633
    Molar Refractivity: 57.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.11
    ACD/LogD (pH 5.5): 0.75
    ACD/BCF (pH 5.5): 2.19
    ACD/KOC (pH 5.5): 61.07
    ACD/LogD (pH 7.4): 0.75
    ACD/BCF (pH 7.4): 2.20
    ACD/KOC (pH 7.4): 61.14
    Polar Surface Area: 60 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 52.3±7.0 dyne/cm
    Molar Volume: 162.2±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) =  0.29
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  407.00  (Adapted Stein & Brown method)
        Melting Pt (deg C):  168.93  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.84E-007  (Modified Grain method)
        Subcooled liquid VP: 5.62E-006 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):  1195
           log Kow used: 0.29 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4.1617e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.66E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.077E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.29  (KowWin est)
      Log Kaw used:  -14.636  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.926
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6517
       Biowin2 (Non-Linear Model)     :   0.5377
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7545  (weeks       )
       Biowin4 (Primary Survey Model) :   3.5574  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1938
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0726
     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):  0.000749 Pa (5.62E-006 mm Hg)
      Log Koa (Koawin est  ): 14.926
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.004 
           Octanol/air (Koa) model:  207 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.126 
           Mackay model           :  0.243 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 118.5879 E-12 cm3/molecule-sec
          Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.082 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.184 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2083
          Log Koc:  3.319 
    
     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: 0.29 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.66E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.467E+013  hours   (6.114E+011 days)
        Half-Life from Model Lake : 1.601E+014  hours   (6.67E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       1.56e-009       2.16         1000       
       Water     38              360          1000       
       Soil      61.9            720          1000       
       Sediment  0.0708          3.24e+003    0          
         Persistence Time: 586 hr
    
    
    
    
                        

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