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

ChemSpider 2D Image | N-Benzyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide | C16H15NO3

N-Benzyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide

  • Molecular FormulaC16H15NO3
  • Average mass269.295 Da
  • Monoisotopic mass269.105194 Da
  • ChemSpider ID2067967

More details:






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

1,4-Benzodioxin-2-carboxamide, 2,3-dihydro-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-2,3-dihydro-1,4-benzodioxin-2-carboxamid [German] [ACD/IUPAC Name]
N-Benzyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide [ACD/IUPAC Name]
N-Benzyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide [French] [ACD/IUPAC Name]
2,3-Dihydro-benzo[1,4]dioxine-2-carboxylic acid benzylamide
21398-74-3 [RN]
2H,3H-benzo[e]1,4-dioxin-2-yl-N-benzylcarboxamide
c16h15no3
N-benzyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

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

BAS 00712858 [DBID]
ChemDiv1_001336 [DBID]
MLS000526631 [DBID]
SMR000117105 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 498.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 255.5±28.7 °C
Index of Refraction: 1.594
Molar Refractivity: 74.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.44
ACD/KOC (pH 5.5): 362.83
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.44
ACD/KOC (pH 7.4): 362.83
Polar Surface Area: 48 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 219.1±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-008  (Modified Grain method)
    Subcooled liquid VP: 6.24E-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):  103.5
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.451E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -10.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2214
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4556  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8238  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4785
   Biowin6 (MITI Non-Linear Model):   0.3421
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1043
 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):  8.32E-005 Pa (6.24E-007 mm Hg)
  Log Koa (Koawin est  ): 12.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0361 
       Octanol/air (Koa) model:  1.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.566 
       Mackay model           :  0.743 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.9124 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.947 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.654 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4234
      Log Koc:  3.627 

 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 = 1.329 (BCF = 21.34)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.081E+008  hours   (2.534E+007 days)
    Half-Life from Model Lake : 6.634E+009  hours   (2.764E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       3.52e-005       3.9          1000       
   Water     14.8            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.158           8.1e+003     0          
     Persistence Time: 1.69e+003 hr




                    

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