ChemSpider 2D Image | (2-{[(2-Butoxy-1-naphthyl)methyl]amino}-1,3-thiazol-4-yl)acetate | C20H21N2O3S

(2-{[(2-Butoxy-1-naphthyl)methyl]amino}-1,3-thiazol-4-yl)acetate

  • Molecular FormulaC20H21N2O3S
  • Average mass369.458 Da
  • Monoisotopic mass369.127838 Da
  • ChemSpider ID7438099

  • Charge - Charge

More details:

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

(2-{[(2-Butoxy-1-naphthyl)methyl]amino}-1,3-thiazol-4-yl)acetat [German] [ACD/IUPAC Name]
(2-{[(2-Butoxy-1-naphthyl)methyl]amino}-1,3-thiazol-4-yl)acetate [ACD/IUPAC Name]
(2-{[(2-Butoxy-1-naphtyl)méthyl]amino}-1,3-thiazol-4-yl)acétate [French] [ACD/IUPAC Name]
4-Thiazoleacetic acid, 2-[[(2-butoxy-1-naphthalenyl)methyl]amino]-, ion(1-) [ACD/Index Name]

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

ZINC08018525 [DBID]

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

Density:
Boiling Point: 586.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 308.6±32.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 85.11
ACD/KOC (pH 5.5): 342.01
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 1.95
ACD/KOC (pH 7.4): 7.82
Polar Surface Area: 103 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-011  (Modified Grain method)
    Subcooled liquid VP: 2.87E-009 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):  0.6891
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3387 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.252E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -14.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.914
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7051
   Biowin2 (Non-Linear Model)     :   0.7601
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7755  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8681  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0765
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1934
 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):  3.83E-007 Pa (2.87E-009 mm Hg)
  Log Koa (Koawin est  ): 19.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.84 
       Octanol/air (Koa) model:  2.01E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.1349 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.903 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.159E+004
      Log Koc:  4.064 

 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: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.237E+013  hours   (1.765E+012 days)
    Half-Life from Model Lake : 4.622E+014  hours   (1.926E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       1.92e-007       1.81         1000       
   Water     13              360          1000       
   Soil      73.7            720          1000       
   Sediment  13.3            3.24e+003    0          
     Persistence Time: 893 hr

Click to predict properties on the Chemicalize site


Advertisement