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Search term: MF = 'C_{18}H_{21}N_{3}O_{5}S_{2}'
ChemSpider 2D Image | N'-(Phenylsulfonyl)-4-(1-piperidinylsulfonyl)benzohydrazide | C18H21N3O5S2

N'-(Phenylsulfonyl)-4-(1-piperidinylsulfonyl)benzohydrazide

  • Molecular FormulaC18H21N3O5S2
  • Average mass423.506 Da
  • Monoisotopic mass423.092255 Da
  • ChemSpider ID969077

More details:

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

Benzoic acid, 4-(1-piperidinylsulfonyl)-, 2-(phenylsulfonyl)hydrazide [ACD/Index Name]
N'-(Phenylsulfonyl)-4-(1-piperidinylsulfonyl)benzohydrazid [German] [ACD/IUPAC Name]
N'-(Phenylsulfonyl)-4-(1-piperidinylsulfonyl)benzohydrazide [ACD/IUPAC Name]
N'-(Phénylsulfonyl)-4-(1-pipéridinylsulfonyl)benzohydrazide [French] [ACD/IUPAC Name]
N`-(BENZENESULFONYL)-4-(PIPERIDINE-1-SULFONYL)BENZOHYDRAZIDE

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

ASN 03108153 [DBID]
MLS000553535 [DBID]
SMR000171087 [DBID]
ZINC00882841 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.616
Molar Refractivity: 106.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.73
ACD/KOC (pH 5.5): 304.22
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 13.54
ACD/KOC (pH 7.4): 198.66
Polar Surface Area: 129 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 56.9±3.0 dyne/cm
Molar Volume: 303.6±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.48E-015  (Modified Grain method)
    Subcooled liquid VP: 4.94E-012 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):  2.262
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  416.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.843E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -13.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6740
   Biowin2 (Non-Linear Model)     :   0.2304
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2853  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2416  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7482
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4047
 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):  6.59E-010 Pa (4.94E-012 mm Hg)
  Log Koa (Koawin est  ): 16.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55E+003 
       Octanol/air (Koa) model:  2.48E+003 
   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 =  31.9041 E-12 cm3/molecule-sec
      Half-Life =     0.335 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.023 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    :  2.813E+004
      Log Koc:  4.449 

 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 = 1.044 (BCF = 11.07)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.732E+012  hours   (1.138E+011 days)
    Half-Life from Model Lake : 2.981E+013  hours   (1.242E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       0.00139         8.05         1000       
   Water     18.9            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

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