ChemSpider 2D Image | N-[5-(Methoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide | C8H13N3O2S

N-[5-(Methoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide

  • Molecular FormulaC8H13N3O2S
  • Average mass215.273 Da
  • Monoisotopic mass215.072845 Da
  • ChemSpider ID641354

More details:






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

Butanamide, N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
N-[5-(Methoxymethyl)-1,3,4-thiadiazol-2-yl]butanamid [German] [ACD/IUPAC Name]
N-[5-(Methoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide [ACD/IUPAC Name]
N-[5-(Méthoxyméthyl)-1,3,4-thiadiazol-2-yl]butanamide [French] [ACD/IUPAC Name]
691380-09-3 [RN]
MFCD04991222
N-(5-Methoxymethyl-[1,3,4]thiadiazol-2-yl)-butyramide

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

BAS 08760733 [DBID]
MLS000064065 [DBID]
SMR000075878 [DBID]
ZINC00149465 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.566
Molar Refractivity: 55.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 3.05
ACD/KOC (pH 5.5): 77.29
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 3.05
ACD/KOC (pH 7.4): 77.23
Polar Surface Area: 92 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 170.6±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) =  0.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-007  (Modified Grain method)
    Subcooled liquid VP: 5.51E-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):  1739
       log Kow used: 0.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1591e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.899E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.01  (KowWin est)
  Log Kaw used:  -11.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5079
   Biowin2 (Non-Linear Model)     :   0.3130
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6606  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7328  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2438
   Biowin6 (MITI Non-Linear Model):   0.1056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1035
 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):  0.000735 Pa (5.51E-006 mm Hg)
  Log Koa (Koawin est  ): 11.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00408 
       Octanol/air (Koa) model:  0.151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.129 
       Mackay model           :  0.246 
       Octanol/air (Koa) model:  0.924 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8985 E-12 cm3/molecule-sec
      Half-Life =     0.899 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.787 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.187 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.01 (estimated)

 Volatilization from Water:
    Henry LC:  4.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.111E+010  hours   (8.794E+008 days)
    Half-Life from Model Lake : 2.303E+011  hours   (9.594E+009 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       6.72e-007       21.6         1000       
   Water     45.8            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 982 hr




                    

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