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Search term: MF = 'C_{10}H_{21}NO_{2}S'
ChemSpider 2D Image | N-Cyclohexyl-1-butanesulfonamide | C10H21NO2S

N-Cyclohexyl-1-butanesulfonamide

  • Molecular FormulaC10H21NO2S
  • Average mass219.344 Da
  • Monoisotopic mass219.129303 Da
  • ChemSpider ID43211

More details:

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

1-Butanesulfonamide, N-cyclohexyl- [ACD/Index Name]
N-Cyclohexyl-1-butanesulfonamide [ACD/IUPAC Name]
N-Cyclohexyl-1-butanesulfonamide [French] [ACD/IUPAC Name]
N-Cyclohexyl-1-butansulfonamid [German] [ACD/IUPAC Name]
N-Cyclohexylbutane-1-sulfonamide
1-Butylsulfonimidocyclohexamethylene
64910-63-0 [RN]
Butane-1-sulfonic acid cyclohexylamide
MFCD01741052

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

BRN 2642118 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 324.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.6±3.0 kJ/mol
Flash Point: 149.8±23.2 °C
Index of Refraction: 1.489
Molar Refractivity: 58.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 79.07
ACD/KOC (pH 5.5): 794.73
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 79.06
ACD/KOC (pH 7.4): 794.59
Polar Surface Area: 55 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 38.5±5.0 dyne/cm
Molar Volume: 203.5±5.0 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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.37E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000476 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):  72.92
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4467.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.708E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -3.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7516
   Biowin2 (Non-Linear Model)     :   0.8504
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0128  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8003  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3193
   Biowin6 (MITI Non-Linear Model):   0.1907
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0439
 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):  0.0635 Pa (0.000476 mm Hg)
  Log Koa (Koawin est  ): 6.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.73E-005 
       Octanol/air (Koa) model:  4.21E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0017 
       Mackay model           :  0.00377 
       Octanol/air (Koa) model:  3.37E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.0509 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.787 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00274 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  270.1
      Log Koc:  2.432 

 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 = 1.714 (BCF = 51.77)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      45.53  hours   (1.897 days)
    Half-Life from Model Lake :      620.8  hours   (25.87 days)

 Removal In Wastewater Treatment:
    Total removal:               8.05  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.90  percent
    Total to Air:                1.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.586           5.58         1000       
   Water     24.2            360          1000       
   Soil      74.7            720          1000       
   Sediment  0.527           3.24e+003    0          
     Persistence Time: 452 hr

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