ChemSpider 2D Image | N-[2-(Diethylamino)-5-(diethylsulfamoyl)phenyl]cyclopentanecarboxamide | C20H33N3O3S

N-[2-(Diethylamino)-5-(diethylsulfamoyl)phenyl]cyclopentanecarboxamide

  • Molecular FormulaC20H33N3O3S
  • Average mass395.559 Da
  • Monoisotopic mass395.224274 Da
  • ChemSpider ID5869051

More details:

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

Cyclopentanecarboxamide, N-[2-(diethylamino)-5-[(diethylamino)sulfonyl]phenyl]- [ACD/Index Name]
N-[2-(Diethylamino)-5-(diethylsulfamoyl)phenyl]cyclopentancarboxamid [German] [ACD/IUPAC Name]
N-[2-(Diethylamino)-5-(diethylsulfamoyl)phenyl]cyclopentanecarboxamide [ACD/IUPAC Name]
N-[2-(Diéthylamino)-5-(diéthylsulfamoyl)phényl]cyclopentanecarboxamide [French] [ACD/IUPAC Name]

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

ZINC05200010 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.566
Molar Refractivity: 109.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 603.55
ACD/KOC (pH 5.5): 3347.20
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 640.13
ACD/KOC (pH 7.4): 3550.05
Polar Surface Area: 78 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 336.9±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.77E-012  (Modified Grain method)
    Subcooled liquid VP: 1.15E-009 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):  0.2729
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6189 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.100E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -11.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5641
   Biowin2 (Non-Linear Model)     :   0.1053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0160  (months      )
   Biowin4 (Primary Survey Model) :   3.1945  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1076
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7479
 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):  1.53E-007 Pa (1.15E-009 mm Hg)
  Log Koa (Koawin est  ): 15.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.6 
       Octanol/air (Koa) model:  2.24E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.7571 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.113 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.076E+004
      Log Koc:  4.488 

 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 = 2.976 (BCF = 947.2)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.37E+009  hours   (3.071E+008 days)
    Half-Life from Model Lake :  8.04E+010  hours   (3.35E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.000799        4.22         1000       
   Water     6.99            1.44e+003    1000       
   Soil      80.2            2.88e+003    1000       
   Sediment  12.8            1.3e+004     0          
     Persistence Time: 3.25e+003 hr

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