ChemSpider 2D Image | N-(Cyclohexylcarbamothioyl)-4-(cyclooctylamino)-3-pyridinesulfonamide | C20H32N4O2S2

N-(Cyclohexylcarbamothioyl)-4-(cyclooctylamino)-3-pyridinesulfonamide

  • Molecular FormulaC20H32N4O2S2
  • Average mass424.624 Da
  • Monoisotopic mass424.196655 Da
  • ChemSpider ID2299983

More details:

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

3-Pyridinesulfonamide, N-[(cyclohexylamino)thioxomethyl]-4-(cyclooctylamino)- [ACD/Index Name]
N-(Cyclohexylcarbamothioyl)-4-(cyclooctylamino)-3-pyridinesulfonamide [ACD/IUPAC Name]
N-(Cyclohexylcarbamothioyl)-4-(cyclooctylamino)-3-pyridinesulfonamide [French] [ACD/IUPAC Name]
N-(Cyclohexylcarbamothioyl)-4-(cyclooctylamino)-3-pyridinsulfonamid [German] [ACD/IUPAC Name]
N-(cyclohexylcarbamothioyl)-4-(cyclooctylamino)pyridine-3-sulfonamide
151162-46-8 [RN]
3-Pyridinesulfonamide, N-((cyclohexylamino)thioxomethyl)-4-(cyclooctylamino)-
N-((4-Cyclooctylaminopyrid-3-yl)sulfonyl)-N'-(cyclohexyl)thiourea
N-((4-CYCLOOCTYLAMINOPYRIDIN-3-YL)SULFONYL)-N'-(CYCLOHEXYL)THIOUREA
N-cyclooctyl-3-(sulfonyl N-cyclohexylthiourea)pyridin-4-amine

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

BM 34 [DBID]
BM-34 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 599.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 316.3±32.9 °C
Index of Refraction: 1.606
Molar Refractivity: 116.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.25
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 21.84
ACD/KOC (pH 5.5): 72.54
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 38.22
ACD/KOC (pH 7.4): 126.96
Polar Surface Area: 124 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 61.1±5.0 dyne/cm
Molar Volume: 338.5±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-012  (Modified Grain method)
    Subcooled liquid VP: 5.98E-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):  7.333
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2477 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.989E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -10.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3672
   Biowin2 (Non-Linear Model)     :   0.0203
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8575  (months      )
   Biowin4 (Primary Survey Model) :   3.3134  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3294
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0161
 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):  7.97E-008 Pa (5.98E-010 mm Hg)
  Log Koa (Koawin est  ): 15.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.6 
       Octanol/air (Koa) model:  281 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.2787 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.942 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    :  2533
      Log Koc:  3.404 

 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 = 2.434 (BCF = 271.4)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.807E+009  hours   (2.003E+008 days)
    Half-Life from Model Lake : 5.244E+010  hours   (2.185E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       0.00264         1.88         1000       
   Water     8.65            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.08            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

Click to predict properties on the Chemicalize site


Advertisement