ChemSpider 2D Image | Pentyl {4-[(4-ethoxy-2-nitrophenyl)sulfamoyl]phenyl}carbamate | C20H25N3O7S

Pentyl {4-[(4-ethoxy-2-nitrophenyl)sulfamoyl]phenyl}carbamate

  • Molecular FormulaC20H25N3O7S
  • Average mass451.493 Da
  • Monoisotopic mass451.141327 Da
  • ChemSpider ID2364178

More details:

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

{4-[(4-Éthoxy-2-nitrophényl)sulfamoyl]phényl}carbamate de pentyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[4-[[(4-ethoxy-2-nitrophenyl)amino]sulfonyl]phenyl]-, pentyl ester [ACD/Index Name]
Pentyl {4-[(4-ethoxy-2-nitrophenyl)sulfamoyl]phenyl}carbamate [ACD/IUPAC Name]
Pentyl-{4-[(4-ethoxy-2-nitrophenyl)sulfamoyl]phenyl}carbamat [German] [ACD/IUPAC Name]
[4-(4-Ethoxy-2-nitro-phenylsulfamoyl)-phenyl]-carbamic acid pentyl ester
352441-22-6 [RN]
AC1MJC2Q
AGN-PC-0KPDFN
AKOS000545291
CLYGZIZPUZUOEX-UHFFFAOYSA-N
More...

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

AG-670/36947018 [DBID]
BAS 00508629 [DBID]
ZINC06088619 [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: 1.595
    Molar Refractivity: 114.2±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 2
    ACD/LogP: 6.30
    ACD/LogD (pH 5.5): 5.44
    ACD/BCF (pH 5.5): 7989.20
    ACD/KOC (pH 5.5): 21583.37
    ACD/LogD (pH 7.4): 5.25
    ACD/BCF (pH 7.4): 5134.75
    ACD/KOC (pH 7.4): 13871.86
    Polar Surface Area: 148 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 59.3±3.0 dyne/cm
    Molar Volume: 336.4±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.05E-013  (Modified Grain method)
    Subcooled liquid VP: 2.05E-010 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):  0.05269
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010106 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.949E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -12.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5474
   Biowin2 (Non-Linear Model)     :   0.3079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2253  (months      )
   Biowin4 (Primary Survey Model) :   3.6278  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3615
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2149
 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):  2.73E-008 Pa (2.05E-010 mm Hg)
  Log Koa (Koawin est  ): 16.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  110 
       Octanol/air (Koa) model:  1.66E+004 
   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 =  29.5617 E-12 cm3/molecule-sec
      Half-Life =     0.362 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.342 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    :  3.134E+004
      Log Koc:  4.496 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.101E-003  L/mol-sec
  Kb Half-Life at pH 8:      19.952  years  
  Kb Half-Life at pH 7:     199.523  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.953 (BCF = 898.5)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.252E+010  hours   (2.605E+009 days)
    Half-Life from Model Lake :  6.82E+011  hours   (2.842E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.000613        8.68         1000       
   Water     7.07            1.44e+003    1000       
   Soil      80.8            2.88e+003    1000       
   Sediment  12.1            1.3e+004     0          
     Persistence Time: 3.24e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement