ChemSpider 2D Image | Irosustat | C14H15NO5S

Irosustat

  • Molecular FormulaC14H15NO5S
  • Average mass309.338 Da
  • Monoisotopic mass309.067108 Da
  • ChemSpider ID4449897

More details:






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

288628-05-7 [RN]
6-Oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-3-yl sulfamate [ACD/IUPAC Name]
6-Oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-3-ylsulfamat [German] [ACD/IUPAC Name]
9281
Irosustat [Spanish] [INN]
Irosustat [French] [INN]
Irosustatum [Latin] [INN]
Sulfamate de 6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromén-3-yle [French] [ACD/IUPAC Name]
Sulfamic acid, 6,7,8,9,10,11-hexahydro-6-oxobenzo[b]cyclohepta[d]pyran-3-yl ester [ACD/Index Name]
More...

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

366037O6O7 [DBID]
667 Coumate [DBID]
BN83495 [DBID]
STX64 [DBID]
UNII:366037O6O7 [DBID]
UNII-366037O6O7 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 544.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 282.8±32.9 °C
Index of Refraction: 1.640
Molar Refractivity: 75.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 49.79
ACD/KOC (pH 5.5): 570.41
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 43.88
ACD/KOC (pH 7.4): 502.79
Polar Surface Area: 104 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 67.1±5.0 dyne/cm
Molar Volume: 208.6±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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.77E-010  (Modified Grain method)
    Subcooled liquid VP: 7.7E-008 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):  1170
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96519 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.14E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.399E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -5.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7745
   Biowin2 (Non-Linear Model)     :   0.9368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6558  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6304  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2528
   Biowin6 (MITI Non-Linear Model):   0.0636
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1873
 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):  1.03E-005 Pa (7.7E-008 mm Hg)
  Log Koa (Koawin est  ): 6.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.292 
       Octanol/air (Koa) model:  8.87E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.913 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  7.1E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.0421 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.586 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    35.032501 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     47.106 Min
   Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3033
      Log Koc:  3.482 

 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 = 0.171 (BCF = 1.484)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  9.14E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.127E+004  hours   (469.5 days)
    Half-Life from Model Lake : 1.231E+005  hours   (5128 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.038           0.47         1000       
   Water     47.4            900          1000       
   Soil      52.5            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 623 hr




                    

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