ChemSpider 2D Image | Butyl 4-[(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)amino]benzoate | C20H21NO5

Butyl 4-[(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)amino]benzoate

  • Molecular FormulaC20H21NO5
  • Average mass355.384 Da
  • Monoisotopic mass355.141968 Da
  • ChemSpider ID2067986

More details:






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

4-[(2,3-Dihydro-1,4-benzodioxin-2-ylcarbonyl)amino]benzoate de butyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(2,3-dihydro-1,4-benzodioxin-2-yl)carbonyl]amino]-, butyl ester [ACD/Index Name]
Butyl 4-[(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)amino]benzoate [ACD/IUPAC Name]
Butyl-4-[(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)amino]benzoat [German] [ACD/IUPAC Name]
304888-66-2 [RN]
butyl 4-(2,3-dihydro-1,4-benzodioxine-2-amido)benzoate
butyl 4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)benzoate
butyl 4-(2,3-dihydrobenzo[b][1,4]dioxine-2-carboxamido)benzoate
butyl 4-(2H,3H-benzo[e]1,4-dioxan-2-ylcarbonylamino)benzoate
C20H21NO5

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

ChemDiv1_001166 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 555.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 289.7±30.1 °C
Index of Refraction: 1.594
Molar Refractivity: 96.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 628.30
ACD/KOC (pH 5.5): 3503.74
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 628.30
ACD/KOC (pH 7.4): 3503.70
Polar Surface Area: 74 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 284.4±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.49E-011  (Modified Grain method)
    Subcooled liquid VP: 9.37E-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):  0.9518
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9512 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.43E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.680E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -11.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.947
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3349
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6819  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1927  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7622
   Biowin6 (MITI Non-Linear Model):   0.6501
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3672
 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):  1.25E-006 Pa (9.37E-009 mm Hg)
  Log Koa (Koawin est  ): 15.947
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4 
       Octanol/air (Koa) model:  2.17E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.3190 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.128 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1501
      Log Koc:  3.176 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.709 (BCF = 511.7)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  7.43E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.486E+010  hours   (6.19E+008 days)
    Half-Life from Model Lake : 1.621E+011  hours   (6.752E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       7.14e-005       4.26         1000       
   Water     10.2            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  6.51            8.1e+003     0          
     Persistence Time: 1.97e+003 hr




                    

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