ChemSpider 2D Image | 4-({4-[2-(1-Methyl-4-piperidinylidene)hydrazino]-3-nitrophenyl}sulfonyl)morpholine | C16H23N5O5S

4-({4-[2-(1-Methyl-4-piperidinylidene)hydrazino]-3-nitrophenyl}sulfonyl)morpholine

  • Molecular FormulaC16H23N5O5S
  • Average mass397.449 Da
  • Monoisotopic mass397.141998 Da
  • ChemSpider ID3349127

More details:

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

4-({4-[2-(1-Methyl-4-piperidinyliden)hydrazino]-3-nitrophenyl}sulfonyl)morpholin [German] [ACD/IUPAC Name]
4-({4-[2-(1-Methyl-4-piperidinylidene)hydrazino]-3-nitrophenyl}sulfonyl)morpholine [ACD/IUPAC Name]
4-({4-[2-(1-Méthyl-4-pipéridinylidène)hydrazino]-3-nitrophényl}sulfonyl)morpholine [French] [ACD/IUPAC Name]
4-Piperidinone, 1-methyl-, 2-[4-(4-morpholinylsulfonyl)-2-nitrophenyl]hydrazone [ACD/Index Name]

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

MLS000393204 [DBID]
SMR000248007 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 565.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 295.6±32.9 °C
Index of Refraction: 1.667
Molar Refractivity: 99.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.41
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 9.25
ACD/KOC (pH 7.4): 119.38
Polar Surface Area: 128 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 63.7±7.0 dyne/cm
Molar Volume: 266.8±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-011  (Modified Grain method)
    Subcooled liquid VP: 3.37E-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):  119.3
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19397 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.82E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.425E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -13.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2993
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8878  (months      )
   Biowin4 (Primary Survey Model) :   2.8682  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5584
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0361
 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):  4.49E-007 Pa (3.37E-009 mm Hg)
  Log Koa (Koawin est  ): 14.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.68 
       Octanol/air (Koa) model:  167 
   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 = 167.4178 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.767 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    :  1885
      Log Koc:  3.275 

 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 = 0.233 (BCF = 1.711)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.82E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.006E+012  hours   (8.356E+010 days)
    Half-Life from Model Lake : 2.188E+013  hours   (9.116E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       2.35e-006       1.53         1000       
   Water     40.2            1.44e+003    1000       
   Soil      59.7            2.88e+003    1000       
   Sediment  0.091           1.3e+004     0          
     Persistence Time: 1.35e+003 hr

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