ChemSpider 2D Image | JNJ-26489112 | C9H11ClN2O4S

JNJ-26489112

  • Molecular FormulaC9H11ClN2O4S
  • Average mass278.713 Da
  • Monoisotopic mass278.012817 Da
  • ChemSpider ID9790860

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

871824-55-4 [RN]
Diamide N-{[(2S)-6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl]méthyl}sulfurique [French] [ACD/IUPAC Name]
G1TI012DLT
JNJ-26489112 [Wiki]
N-{[(2S)-6-Chlor-2,3-dihydro-1,4-benzodioxin-2-yl]methyl}schwefeldiamid [German] [ACD/IUPAC Name]
N-{[(2S)-6-Chloro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl}sulfuric diamide [ACD/IUPAC Name]
Sulfamide, N-[[(2S)-6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]- [ACD/Index Name]
(2S)-6-chloro-2-[(sulfamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine
Sulfamide, N-(((2S)-6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl)-

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

Density: 1.5±0.1 g/cm3
Boiling Point: 457.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 230.7±31.5 °C
Index of Refraction: 1.597
Molar Refractivity: 63.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.03
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 3.50
ACD/KOC (pH 5.5): 85.30
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 3.49
ACD/KOC (pH 7.4): 85.21
Polar Surface Area: 99 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 64.1±3.0 dyne/cm
Molar Volume: 184.9±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) =  -0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-007  (Modified Grain method)
    Subcooled liquid VP: 7.66E-006 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):  2546
       log Kow used: -0.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.831E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.59  (KowWin est)
  Log Kaw used:  -8.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1913
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3927  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3255  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0128
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0318
 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):  0.00102 Pa (7.66E-006 mm Hg)
  Log Koa (Koawin est  ): 7.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00294 
       Octanol/air (Koa) model:  9.08E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0959 
       Mackay model           :  0.19 
       Octanol/air (Koa) model:  0.000726 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.7360 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.646 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.490830 E-17 cm3/molecule-sec
      Half-Life =     0.255 Days (at 7E11 mol/cm3)
      Half-Life =      6.124 Hrs
   Fraction sorbed to airborne particulates (phi): 0.143 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.87
      Log Koc:  1.075 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.75E+006  hours   (2.396E+005 days)
    Half-Life from Model Lake : 6.272E+007  hours   (2.613E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00262         1.07         1000       
   Water     46.5            900          1000       
   Soil      53.4            1.8e+003     1000       
   Sediment  0.0895          8.1e+003     0          
     Persistence Time: 956 hr

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