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Search term: BVPBRAIJMFYRGI-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | N-[4-(1-Naphthyl)-1,3-thiazol-2-yl]acetamide | C15H12N2OS

N-[4-(1-Naphthyl)-1,3-thiazol-2-yl]acetamide

  • Molecular FormulaC15H12N2OS
  • Average mass268.334 Da
  • Monoisotopic mass268.067047 Da
  • ChemSpider ID1264921

More details:






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

Acetamide, N-[4-(1-naphthalenyl)-2-thiazolyl]- [ACD/Index Name]
N-[4-(1-Naphthyl)-1,3-thiazol-2-yl]acetamid [German] [ACD/IUPAC Name]
N-[4-(1-Naphthyl)-1,3-thiazol-2-yl]acetamide [ACD/IUPAC Name]
N-[4-(1-Naphtyl)-1,3-thiazol-2-yl]acétamide [French] [ACD/IUPAC Name]
(Z)-N-(4-(naphthalen-1-yl)thiazol-2(3H)-ylidene)acetamide
313550-00-4 [RN]
MFCD01114445
N-(4-(naphthalen-1-yl)thiazol-2-yl)acetamide
N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)acetamide
N-(4-Naphthalen-1-yl-thiazol-2-yl)-acetamide
More...

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

BAS 01236780 [DBID]
IFLab1_000315 [DBID]
ZINC01504652 [DBID]
ZINC01508061 [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: 1.704
Molar Refractivity: 79.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 333.86
ACD/KOC (pH 5.5): 2228.01
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 331.55
ACD/KOC (pH 7.4): 2212.59
Polar Surface Area: 70 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 58.3±3.0 dyne/cm
Molar Volume: 204.6±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.37E-010  (Modified Grain method)
    Subcooled liquid VP: 6.11E-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):  10.83
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.965 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.403E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -11.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8299
   Biowin2 (Non-Linear Model)     :   0.8687
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5520  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6660  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1066
   Biowin6 (MITI Non-Linear Model):   0.0338
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5748
 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):  8.15E-006 Pa (6.11E-008 mm Hg)
  Log Koa (Koawin est  ): 15.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.368 
       Octanol/air (Koa) model:  1.12E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.93 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.8987 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.300 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8847
      Log Koc:  3.947 

 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 = 2.218 (BCF = 165.2)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.915E+010  hours   (1.215E+009 days)
    Half-Life from Model Lake :  3.18E+011  hours   (1.325E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       4.98e-006       6.6          1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.61            8.1e+003     0          
     Persistence Time: 1.87e+003 hr




                    

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