ChemSpider 2D Image | 4-(Cycloheptylamino)-N-(cycloheptylcarbamoyl)-3-pyridinesulfonamide | C20H32N4O3S

4-(Cycloheptylamino)-N-(cycloheptylcarbamoyl)-3-pyridinesulfonamide

  • Molecular FormulaC20H32N4O3S
  • Average mass408.558 Da
  • Monoisotopic mass408.219513 Da
  • ChemSpider ID117027

More details:






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

3-Pyridinesulfonamide, 4-(cycloheptylamino)-N-[(cycloheptylamino)carbonyl]- [ACD/Index Name]
4-(Cycloheptylamino)-N-(cycloheptylcarbamoyl)-3-pyridinesulfonamide [ACD/IUPAC Name]
4-(Cycloheptylamino)-N-(cycloheptylcarbamoyl)-3-pyridinesulfonamide [French] [ACD/IUPAC Name]
4-(Cycloheptylamino)-N-(cycloheptylcarbamoyl)-3-pyridinsulfonamid [German] [ACD/IUPAC Name]
143214-66-8 [RN]
3-Pyridinesulfonamide, 4-(cycloheptylamino)-N-((cycloheptylamino)carbonyl)-
4-(Cycloheptylamino)-N-((cycloheptylamino)carbonyl)-3-pyridinesulfonamide
4-(Cycloheptylamino)-N-(cycloheptylcarbamoyl)pyridine-3-sulfonamide
N-((4-Cycloheptylaminopyrid-3-yl)sulfonyl)-N'-(cycloheptyl)urea

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

BM 27 [DBID]
BM-27 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.579
Molar Refractivity: 109.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.06
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 90.00
ACD/KOC (pH 5.5): 293.87
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 42.97
ACD/KOC (pH 7.4): 140.30
Polar Surface Area: 109 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 56.3±5.0 dyne/cm
Molar Volume: 330.4±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.71E-013  (Modified Grain method)
    Subcooled liquid VP: 2.66E-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):  0.524
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  260.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.962E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -13.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1647
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9472  (months      )
   Biowin4 (Primary Survey Model) :   3.1312  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4083
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4482
 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):  3.55E-008 Pa (2.66E-010 mm Hg)
  Log Koa (Koawin est  ): 17.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  84.6 
       Octanol/air (Koa) model:  2.32E+005 
   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 =  60.0165 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.139 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    :  3816
      Log Koc:  3.582 

 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 = 2.648 (BCF = 445)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.8E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.04E+012  hours   (8.502E+010 days)
    Half-Life from Model Lake : 2.226E+013  hours   (9.275E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       1.47e-005       4.28         1000       
   Water     7.97            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  5.54            1.3e+004     0          
     Persistence Time: 3.03e+003 hr




                    

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