ChemSpider 2D Image | Isopropyl 5-sulfamoyl-2-furoate | C8H11NO5S

Isopropyl 5-sulfamoyl-2-furoate

  • Molecular FormulaC8H11NO5S
  • Average mass233.242 Da
  • Monoisotopic mass233.035797 Da
  • ChemSpider ID726807

More details:

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

2-Furancarboxylic acid, 5-(aminosulfonyl)-, 1-methylethyl ester [ACD/Index Name]
5-Sulfamoyl-2-furoate d'isopropyle [French] [ACD/IUPAC Name]
Isopropyl 5-sulfamoyl-2-furoate [ACD/IUPAC Name]
Isopropyl-5-sulfamoyl-2-furoat [German] [ACD/IUPAC Name]
5-Sulfamoyl-furan-2-carboxylic acid isopropyl ester
87299-67-0 [RN]
ISOPROPYL 5-SULFAMOYLFURAN-2-CARBOXYLATE
PROPAN-2-YL 5-SULFAMOYLFURAN-2-CARBOXYLATE

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

BAS 03375142 [DBID]
MLS000553782 [DBID]
SMR000172226 [DBID]
ZINC00356321 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 404.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 198.2±31.5 °C
Index of Refraction: 1.515
Molar Refractivity: 52.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.00
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.08
ACD/KOC (pH 5.5): 36.69
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.07
ACD/KOC (pH 7.4): 36.39
Polar Surface Area: 108 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 172.5±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) =  0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000175 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):  1.837e+004
       log Kow used: 0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33646 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.974E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.24  (KowWin est)
  Log Kaw used:  -6.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.949
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8107
   Biowin2 (Non-Linear Model)     :   0.9776
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8239  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7402  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3286
   Biowin6 (MITI Non-Linear Model):   0.1705
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4921
 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):  0.0233 Pa (0.000175 mm Hg)
  Log Koa (Koawin est  ): 6.949
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000129 
       Octanol/air (Koa) model:  2.18E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00462 
       Mackay model           :  0.0102 
       Octanol/air (Koa) model:  0.000175 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3318 E-12 cm3/molecule-sec
      Half-Life =     0.944 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.327 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0074 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  107.7
      Log Koc:  2.032 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.437E-002  L/mol-sec
  Kb Half-Life at pH 8:     107.865  days   
  Kb Half-Life at pH 7:       2.953  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.24 (estimated)

 Volatilization from Water:
    Henry LC:  4.78E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.871E+005  hours   (7794 days)
    Half-Life from Model Lake : 2.041E+006  hours   (8.503E+004 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       0.107           22.7         1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 568 hr

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