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Search term: MF = 'C_{15}H_{22}N_{4}O_{4}S'
ChemSpider 2D Image | N-({4-[(E)-4-Morpholinyldiazenyl]phenyl}sulfonyl)pentanamide | C15H22N4O4S

N-({4-[(E)-4-Morpholinyldiazenyl]phenyl}sulfonyl)pentanamide

  • Molecular FormulaC15H22N4O4S
  • Average mass354.425 Da
  • Monoisotopic mass354.136169 Da
  • ChemSpider ID2366781

  • Double-bond stereo - Double-bond stereo

More details:

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

N-({4-[(E)-4-Morpholinyldiazenyl]phenyl}sulfonyl)pentanamid [German] [ACD/IUPAC Name]
N-({4-[(E)-4-Morpholinyldiazenyl]phenyl}sulfonyl)pentanamide [ACD/IUPAC Name]
N-({4-[(E)-4-Morpholinyldiazényl]phényl}sulfonyl)pentanamide [French] [ACD/IUPAC Name]
Pentanamide, N-[[4-[(E)-2-(4-morpholinyl)diazenyl]phenyl]sulfonyl]- [ACD/Index Name]
(E)-N-((4-(morpholinodiazenyl)phenyl)sulfonyl)pentanamide
1164520-29-9 [RN]
4-(Morpholin-4-ylazo)-N-pentanoyl-benzenesulfonamide
N-({4-[(E)-morpholin-4-yldiazenyl]phenyl}sulfonyl)pentanamide
N-{4-[(E)-2-(MORPHOLIN-4-YL)DIAZEN-1-YL]BENZENESULFONYL}PENTANAMIDE

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

BAS 00608583 [DBID]
MLS000555100 [DBID]
SMR000171590 [DBID]
ZINC04831836 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.606
    Molar Refractivity: 91.5±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.78
    ACD/LogD (pH 5.5): 1.94
    ACD/BCF (pH 5.5): 15.34
    ACD/KOC (pH 5.5): 210.35
    ACD/LogD (pH 7.4): 0.60
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 9.65
    Polar Surface Area: 109 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 53.1±7.0 dyne/cm
    Molar Volume: 265.2±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-011  (Modified Grain method)
    Subcooled liquid VP: 3.29E-009 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):  166.2
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6113.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.865E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -13.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3399
   Biowin2 (Non-Linear Model)     :   0.0263
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7056  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5957  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0804
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6023
 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):  4.39E-007 Pa (3.29E-009 mm Hg)
  Log Koa (Koawin est  ): 14.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.84 
       Octanol/air (Koa) model:  177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.1423 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.473 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  310
      Log Koc:  2.491 

 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 = 1.000 (BCF = 10)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.033E+011  hours   (2.097E+010 days)
    Half-Life from Model Lake : 5.491E+012  hours   (2.288E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       9.24e-006       2.94         1000       
   Water     26.7            900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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