ChemSpider 2D Image | N-(4,5-Dihydro-1,3-thiazol-2-yl)butanamide | C7H12N2OS

N-(4,5-Dihydro-1,3-thiazol-2-yl)butanamide

  • Molecular FormulaC7H12N2OS
  • Average mass172.248 Da
  • Monoisotopic mass172.067032 Da
  • ChemSpider ID4288580

More details:

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

Butanamide, N-(4,5-dihydro-2-thiazolyl)- [ACD/Index Name]
N-(4,5-Dihydro-1,3-thiazol-2-yl)butanamid [German] [ACD/IUPAC Name]
N-(4,5-Dihydro-1,3-thiazol-2-yl)butanamide [ACD/IUPAC Name]
N-(4,5-Dihydro-1,3-thiazol-2-yl)butanamide [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.600
Molar Refractivity: 46.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.01
ACD/LogD (pH 5.5): 0.53
ACD/BCF (pH 5.5): 1.39
ACD/KOC (pH 5.5): 40.67
ACD/LogD (pH 7.4): 0.64
ACD/BCF (pH 7.4): 1.81
ACD/KOC (pH 7.4): 53.25
Polar Surface Area: 67 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 46.2±7.0 dyne/cm
Molar Volume: 137.0±7.0 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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000245 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):  2621
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19513 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.162E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -9.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8757
   Biowin2 (Non-Linear Model)     :   0.9628
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7643  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8047  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4650
   Biowin6 (MITI Non-Linear Model):   0.4478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0006
 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):  0.0327 Pa (0.000245 mm Hg)
  Log Koa (Koawin est  ): 10.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.18E-005 
       Octanol/air (Koa) model:  0.0174 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00331 
       Mackay model           :  0.00729 
       Octanol/air (Koa) model:  0.582 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.3416 E-12 cm3/molecule-sec
      Half-Life =     0.583 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.998 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0053 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  331
      Log Koc:  2.520 

 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 = 0.526 (BCF = 3.357)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.734E+007  hours   (2.389E+006 days)
    Half-Life from Model Lake : 6.256E+008  hours   (2.607E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.000277        14           1000       
   Water     27.9            360          1000       
   Soil      72              720          1000       
   Sediment  0.0699          3.24e+003    0          
     Persistence Time: 662 hr

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