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Search term: GKSGSDYYIYURPD (Found by InChIKey (skeleton match))
ChemSpider 2D Image | MFCD01863491 | C8H12F6N2O4S2

MFCD01863491

  • Molecular FormulaC8H12F6N2O4S2
  • Average mass378.312 Da
  • Monoisotopic mass378.014252 Da
  • ChemSpider ID9265313

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R)-trans-N,N'-1,2-Cyclohexanediylbis(1,1,1-trifluoromethanesulfonamide)
122833-60-7 [RN]
Methanesulfonamide, N,N'-(1R,2R)-1,2-cyclohexanediylbis[1,1,1-trifluoro- [ACD/Index Name]
MFCD01863491
N,N'-(1R,2R)-1,2-Cyclohexandiylbis(1,1,1-trifluormethansulfonamid) [German] [ACD/IUPAC Name]
N,N'-(1R,2R)-1,2-Cyclohexanediylbis(1,1,1-trifluoromethanesulfonamide) [ACD/IUPAC Name]
N,N'-(1R,2R)-1,2-Cyclohexanediylbis(1,1,1-trifluorométhanesulfonamide) [French] [ACD/IUPAC Name]
(1R)-TRANS-N N'-1 2-CYCLOHEXANEDIYLBIS-
(1R)-trans-N,N′-1,2-Cyclohexanediylbis(1,1,1-trifluoromethanesulfonamide)
(1R)-TRANS-N,N-1,2-CYCLOHEXANEDIYLBIS-( 1,1,1-TRIFLUOROMETHANESULFONAMIDE)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

433721_ALDRICH [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 345.8±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.0±3.0 kJ/mol
    Flash Point: 163.0±30.7 °C
    Index of Refraction: 1.458
    Molar Refractivity: 62.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.35
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 130.18
    ACD/KOC (pH 5.5): 947.89
    ACD/LogD (pH 7.4): 1.47
    ACD/BCF (pH 7.4): 2.59
    ACD/KOC (pH 7.4): 18.88
    Polar Surface Area: 109 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 40.5±5.0 dyne/cm
    Molar Volume: 229.9±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.42E-007  (Modified Grain method)
    Subcooled liquid VP: 1.59E-005 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):  1.807
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55586 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.044E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -5.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4734
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3372  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7531  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2053
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4349
 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):  0.00212 Pa (1.59E-005 mm Hg)
  Log Koa (Koawin est  ): 9.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00142 
       Octanol/air (Koa) model:  0.00159 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0486 
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  0.113 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.2437 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.131 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0752 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  210.4
      Log Koc:  2.323 

 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 = 2.332 (BCF = 214.8)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.462E+004  hours   (1442 days)
    Half-Life from Model Lake : 3.778E+005  hours   (1.574E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.0246          4.26         1000       
   Water     5.56            4.32e+003    1000       
   Soil      92.4            8.64e+003    1000       
   Sediment  2.03            3.89e+004    0          
     Persistence Time: 5.5e+003 hr

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