ChemSpider 2D Image | Furathiazole | C9H7N3O4S

Furathiazole

  • Molecular FormulaC9H7N3O4S
  • Average mass253.235 Da
  • Monoisotopic mass253.015732 Da
  • ChemSpider ID10299

More details:






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

Furothiazole
531-82-8 [RN]
Acetamide, N-[4-(5-nitro-2-furanyl)-2-thiazolyl]- [ACD/Index Name]
Furathiazole
N-[4-(5-Nitro-2-furyl)-1,3-thiazol-2-yl]acetamid [German] [ACD/IUPAC Name]
N-[4-(5-Nitro-2-furyl)-1,3-thiazol-2-yl]acetamide [ACD/IUPAC Name]
N-[4-(5-Nitro-2-furyl)-1,3-thiazol-2-yl]acétamide [French] [ACD/IUPAC Name]
N-[4-(5-nitrofuran-2-yl)-1,3-thiazol-2-yl]acetamide
2-Acetamido-4-(5-nitro-2-furyl)thiazole
2-Acetamino-4-(5-nitro-2-furyl)thiazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Q42HOE346S [DBID]
BRN 0544226 [DBID]
CCRIS 446 [DBID]
UNII:Q42HOE346S [DBID]
UNII-Q42HOE346S [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.653
Molar Refractivity: 60.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.91
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 5.59
ACD/KOC (pH 5.5): 119.37
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 5.53
ACD/KOC (pH 7.4): 118.06
Polar Surface Area: 129 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 66.3±3.0 dyne/cm
Molar Volume: 165.1±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.82E-009  (Modified Grain method)
    Subcooled liquid VP: 4.68E-007 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):  267.8
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4205.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.097E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -13.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5321
   Biowin2 (Non-Linear Model)     :   0.4002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4158  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5794  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0771
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3117
 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):  6.24E-005 Pa (4.68E-007 mm Hg)
  Log Koa (Koawin est  ): 15.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0481 
       Octanol/air (Koa) model:  285 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.635 
       Mackay model           :  0.794 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8328 E-12 cm3/molecule-sec
      Half-Life =     1.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.053 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.714 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  488
      Log Koc:  2.688 

 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 = 0.687 (BCF = 4.862)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.005E+011  hours   (2.919E+010 days)
    Half-Life from Model Lake : 7.642E+012  hours   (3.184E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       4.67e-008       26.1         1000       
   Water     26.9            900          1000       
   Soil      73              1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.32e+003 hr




                    

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