ChemSpider 2D Image | N-Butyl-2-nitro-4-(1-piperidinylsulfonyl)aniline | C15H23N3O4S

N-Butyl-2-nitro-4-(1-piperidinylsulfonyl)aniline

  • Molecular FormulaC15H23N3O4S
  • Average mass341.426 Da
  • Monoisotopic mass341.140930 Da
  • ChemSpider ID2141758

More details:

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

324035-94-1 [RN]
Benzenamine, N-butyl-2-nitro-4-(1-piperidinylsulfonyl)- [ACD/Index Name]
Butyl-[2-nitro-4-(piperidine-1-sulfonyl)-phenyl]-amine
N-Butyl-2-nitro-4-(1-piperidinylsulfonyl)anilin [German] [ACD/IUPAC Name]
N-Butyl-2-nitro-4-(1-piperidinylsulfonyl)aniline [ACD/IUPAC Name]
N-Butyl-2-nitro-4-(1-pipéridinylsulfonyl)aniline [French] [ACD/IUPAC Name]
N-butyl-2-nitro-4-(piperidine-1-sulfonyl)aniline
1-(butylamino)-2-nitro-4-(piperidylsulfonyl)benzene
AC1MF64D
AGN-PC-0KM8M9
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01110438 [DBID]
ZINC04158833 [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: 503.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.3±3.0 kJ/mol
    Flash Point: 258.2±32.9 °C
    Index of Refraction: 1.583
    Molar Refractivity: 88.8±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.11
    ACD/LogD (pH 5.5): 4.04
    ACD/BCF (pH 5.5): 695.66
    ACD/KOC (pH 5.5): 3768.69
    ACD/LogD (pH 7.4): 4.04
    ACD/BCF (pH 7.4): 695.66
    ACD/KOC (pH 7.4): 3768.69
    Polar Surface Area: 104 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 55.3±3.0 dyne/cm
    Molar Volume: 265.6±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-009  (Modified Grain method)
    Subcooled liquid VP: 1.34E-007 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):  3.213
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3382 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.699E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -7.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1546
   Biowin2 (Non-Linear Model)     :   0.0120
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4385  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4074  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3769
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8615
 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):  1.79E-005 Pa (1.34E-007 mm Hg)
  Log Koa (Koawin est  ): 11.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.168 
       Octanol/air (Koa) model:  0.148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.858 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  0.922 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.1602 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.196 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5911
      Log Koc:  3.772 

 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 = 2.309 (BCF = 203.5)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.288E+006  hours   (1.37E+005 days)
    Half-Life from Model Lake : 3.587E+007  hours   (1.495E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       0.0206          6.39         1000       
   Water     11.6            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  2.21            8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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