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ChemSpider 2D Image | Butyl (6-methoxy-1,3-benzothiazol-2-yl)carbamate | C13H16N2O3S

Butyl (6-methoxy-1,3-benzothiazol-2-yl)carbamate

  • Molecular FormulaC13H16N2O3S
  • Average mass280.343 Da
  • Monoisotopic mass280.088165 Da
  • ChemSpider ID1276240

More details:






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

(6-Méthoxy-1,3-benzothiazol-2-yl)carbamate de butyle [French] [ACD/IUPAC Name]
Butyl (6-methoxy-1,3-benzothiazol-2-yl)carbamate [ACD/IUPAC Name]
Butyl-(6-methoxy-1,3-benzothiazol-2-yl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-(6-methoxy-2-benzothiazolyl)-, butyl ester [ACD/Index Name]
433258-98-1 [RN]
butoxy-N-(6-methoxybenzothiazol-2-yl)carboxamide
butyl (6-methoxybenzo[d]thiazol-2-yl)carbamate
butyl N-(6-methoxy-1,3-benzothiazol-2-yl)carbamate

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

MLS000112816 [DBID]
SMR000108725 [DBID]
ZINC01775902 [DBID]

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: 1.622
Molar Refractivity: 77.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 347.54
ACD/KOC (pH 5.5): 2280.02
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 137.98
ACD/KOC (pH 7.4): 905.23
Polar Surface Area: 89 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 219.2±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-007  (Modified Grain method)
    Subcooled liquid VP: 9.25E-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):  3.88
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3192 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.793E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -11.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9340
   Biowin2 (Non-Linear Model)     :   0.9842
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7732  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9831  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2036
   Biowin6 (MITI Non-Linear Model):   0.1054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3289
 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):  0.00123 Pa (9.25E-006 mm Hg)
  Log Koa (Koawin est  ): 15.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00243 
       Octanol/air (Koa) model:  485 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0808 
       Mackay model           :  0.163 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.5130 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.927 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7243
      Log Koc:  3.860 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.616E-004  L/mol-sec
  Kb Half-Life at pH 8:      83.944  years  
  Kb Half-Life at pH 7:     839.445  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.558 (BCF = 361.8)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.668E+009  hours   (1.945E+008 days)
    Half-Life from Model Lake : 5.092E+010  hours   (2.122E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       3.94e-006       1.85         1000       
   Water     15.3            360          1000       
   Soil      81.4            720          1000       
   Sediment  3.23            3.24e+003    0          
     Persistence Time: 807 hr




                    

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