ChemSpider 2D Image | N-Cyclopentylmethanesulfonamide | C6H13NO2S

N-Cyclopentylmethanesulfonamide

  • Molecular FormulaC6H13NO2S
  • Average mass163.238 Da
  • Monoisotopic mass163.066696 Da
  • ChemSpider ID698908

More details:






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

Methanesulfonamide, N-cyclopentyl- [ACD/Index Name]
N-Cyclopentylmethanesulfonamide [ACD/IUPAC Name]
N-Cyclopentyl-methanesulfonamide
N-Cyclopentylméthanesulfonamide [French] [ACD/IUPAC Name]
N-Cyclopentylmethansulfonamid [German] [ACD/IUPAC Name]
69200-54-0 [RN]
cyclopentyl(methylsulfonyl)amine
MFCD01115709

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

BAS 02200887 [DBID]
ZINC00304622 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 258.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.7±3.0 kJ/mol
Flash Point: 110.4±22.6 °C
Index of Refraction: 1.496
Molar Refractivity: 40.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.54
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.40
ACD/KOC (pH 5.5): 44.31
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.40
ACD/KOC (pH 7.4): 44.30
Polar Surface Area: 55 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 40.2±5.0 dyne/cm
Molar Volume: 137.6±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00554  (Modified Grain method)
    Subcooled liquid VP: 0.0118 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):  6616
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9086e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.35E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.799E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -3.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6698
   Biowin2 (Non-Linear Model)     :   0.6661
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8384  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6122  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3183
   Biowin6 (MITI Non-Linear Model):   0.2058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3159
 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):  1.57 Pa (0.0118 mm Hg)
  Log Koa (Koawin est  ): 4.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E-006 
       Octanol/air (Koa) model:  1.4E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.89E-005 
       Mackay model           :  0.000153 
       Octanol/air (Koa) model:  1.12E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.1475 E-12 cm3/molecule-sec
      Half-Life =     0.483 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.795 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.67
      Log Koc:  1.336 

 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 = 0.202 (BCF = 1.59)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  6.35E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      119.1  hours   (4.963 days)
    Half-Life from Model Lake :       1406  hours   (58.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.5             11.6         1000       
   Water     42.3            360          1000       
   Soil      56.1            720          1000       
   Sediment  0.0883          3.24e+003    0          
     Persistence Time: 354 hr




                    

Click to predict properties on the Chemicalize site






Advertisement