ChemSpider 2D Image | 1,3-Benzoxazol-2-yl(2-chloro-6-fluorophenyl)methyl butylcarbamate | C19H18ClFN2O3

1,3-Benzoxazol-2-yl(2-chloro-6-fluorophenyl)methyl butylcarbamate

  • Molecular FormulaC19H18ClFN2O3
  • Average mass376.809 Da
  • Monoisotopic mass376.098999 Da
  • ChemSpider ID165574

More details:

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

1,3-Benzoxazol-2-yl(2-chlor-6-fluorphenyl)methyl-butylcarbamat [German] [ACD/IUPAC Name]
1,3-Benzoxazol-2-yl(2-chloro-6-fluorophenyl)methyl butylcarbamate [ACD/IUPAC Name]
Butylcarbamate de 1,3-benzoxazol-2-yl(2-chloro-6-fluorophényl)méthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-butyl-, 2-benzoxazolyl(2-chloro-6-fluorophenyl)methyl ester [ACD/Index Name]
104029-66-5 [RN]
112953-10-3 [RN]
Argipressin, pro(4)-hydroxy-pro(7)-
Benzo[d]oxazol-2-yl(2-chloro-6-fluorophenyl)methyl butylcarbamate
CARBAMIC ACID, BUTYL-,2-BENZOXAZOLYL(2-CHLORO-6-FLUOROPHENYL)METHYL ESTER (9CI)
Vasopressin,4-L-proline-7-(trans-4-hydroxy-L-proline)-8-L-arginine- (9CI)

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

Density: 1.3±0.1 g/cm3
Boiling Point: 499.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 256.1±28.7 °C
Index of Refraction: 1.584
Molar Refractivity: 97.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.47
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 3431.43
ACD/KOC (pH 5.5): 11810.99
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 3431.31
ACD/KOC (pH 7.4): 11810.58
Polar Surface Area: 64 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 290.7±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.41E-009  (Modified Grain method)
    Subcooled liquid VP: 4.06E-007 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):  0.1167
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23816 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.148E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -11.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2363
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0045  (months      )
   Biowin4 (Primary Survey Model) :   3.6149  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2324
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5204
 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):  5.41E-005 Pa (4.06E-007 mm Hg)
  Log Koa (Koawin est  ): 16.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0554 
       Octanol/air (Koa) model:  8.99E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.667 
       Mackay model           :  0.816 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.7771 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.744 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.741 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.486E+006
      Log Koc:  6.172 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.129E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.406  years  
  Kb Half-Life at pH 7:      24.060  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.413 (BCF = 2588)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.784E+009  hours   (3.244E+008 days)
    Half-Life from Model Lake : 8.492E+010  hours   (3.538E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       1.88e-006       5.49         1000       
   Water     4.73            1.44e+003    1000       
   Soil      65.7            2.88e+003    1000       
   Sediment  29.6            1.3e+004     0          
     Persistence Time: 4e+003 hr

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