Found 1 result

Search term: UMUXXWFGYSFSPL (Found by InChIKey (skeleton match))
ChemSpider 2D Image | N-(4-Pentyloxy-phenyl)-methanesulfonamide | C12H19NO3S

N-(4-Pentyloxy-phenyl)-methanesulfonamide

  • Molecular FormulaC12H19NO3S
  • Average mass257.349 Da
  • Monoisotopic mass257.108551 Da
  • ChemSpider ID560023

More details:

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

Methanesulfonamide, N-[4-(pentyloxy)phenyl]- [ACD/Index Name]
N-(4-Pentyloxy-phenyl)-methanesulfonamide
N-[4-(Pentyloxy)phenyl]methanesulfonamide [ACD/IUPAC Name]
N-[4-(Pentyloxy)phényl]méthanesulfonamide [French] [ACD/IUPAC Name]
N-[4-(Pentyloxy)phenyl]methansulfonamid [German] [ACD/IUPAC Name]
(methylsulfonyl)(4-pentyloxyphenyl)amine
443903-02-4 [RN]
AC1LDALX
AGN-PC-0JU99R
CHEMBL1354030
More...

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

AG-690/33481019 [DBID]
BAS 00546704 [DBID]
MLS000035717 [DBID]
SMR000009131 [DBID]
ZINC04719236 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 379.4±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.7±3.0 kJ/mol
    Flash Point: 183.3±28.4 °C
    Index of Refraction: 1.537
    Molar Refractivity: 68.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 95.09
    ACD/KOC (pH 5.5): 906.84
    ACD/LogD (pH 7.4): 2.89
    ACD/BCF (pH 7.4): 92.88
    ACD/KOC (pH 7.4): 885.75
    Polar Surface Area: 64 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 43.6±3.0 dyne/cm
    Molar Volume: 220.0±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-006  (Modified Grain method)
    Subcooled liquid VP: 3.93E-005 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):  37.29
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90.719 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.051E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -5.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8654
   Biowin2 (Non-Linear Model)     :   0.9691
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8707  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8226  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3731
   Biowin6 (MITI Non-Linear Model):   0.2069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2595
 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):  0.00524 Pa (3.93E-005 mm Hg)
  Log Koa (Koawin est  ): 8.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000573 
       Octanol/air (Koa) model:  4.76E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0203 
       Mackay model           :  0.0438 
       Octanol/air (Koa) model:  0.0038 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.7181 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.482 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.032 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  365.2
      Log Koc:  2.562 

 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 = 1.790 (BCF = 61.63)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4391  hours   (182.9 days)
    Half-Life from Model Lake : 4.803E+004  hours   (2001 days)

 Removal In Wastewater Treatment:
    Total removal:               8.21  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.423           4.96         1000       
   Water     24              360          1000       
   Soil      75              720          1000       
   Sediment  0.622           3.24e+003    0          
     Persistence Time: 486 hr

    Click to predict properties on the Chemicalize site


    Advertisement