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ChemSpider 2D Image | N-(4-Chlorobenzyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide | C16H14ClNO3

N-(4-Chlorobenzyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

  • Molecular FormulaC16H14ClNO3
  • Average mass303.740 Da
  • Monoisotopic mass303.066223 Da
  • ChemSpider ID11097752

More details:

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

1,4-Benzodioxin-6-carboxamide, N-[(4-chlorophenyl)methyl]-2,3-dihydro- [ACD/Index Name]
N-(4-Chlorbenzyl)-2,3-dihydro-1,4-benzodioxin-6-carboxamid [German] [ACD/IUPAC Name]
N-(4-Chlorobenzyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide [ACD/IUPAC Name]
N-(4-Chlorobenzyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide [French] [ACD/IUPAC Name]
2,3-Dihydro-benzo[1,4]dioxine-6-carboxylic acid 4-chloro-benzylamide
MFCD04677692

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

Density: 1.3±0.1 g/cm3
Boiling Point: 467.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 236.4±28.7 °C
Index of Refraction: 1.608
Molar Refractivity: 80.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 106.50
ACD/KOC (pH 5.5): 983.55
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 106.50
ACD/KOC (pH 7.4): 983.55
Polar Surface Area: 48 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 231.3±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.53E-009  (Modified Grain method)
    Subcooled liquid VP: 4.11E-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):  158.5
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  223.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.905E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -10.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.021
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4147
   Biowin2 (Non-Linear Model)     :   0.1389
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1981  (months      )
   Biowin4 (Primary Survey Model) :   3.5155  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1763
   Biowin6 (MITI Non-Linear Model):   0.0391
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1287
 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):  5.48E-005 Pa (4.11E-007 mm Hg)
  Log Koa (Koawin est  ): 13.021
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0547 
       Octanol/air (Koa) model:  2.58 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.664 
       Mackay model           :  0.814 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.0161 E-12 cm3/molecule-sec
      Half-Life =     0.428 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.131 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.739 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  554.9
      Log Koc:  2.744 

 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 = 0.978 (BCF = 9.509)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.895E+009  hours   (1.206E+008 days)
    Half-Life from Model Lake : 3.159E+010  hours   (1.316E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       8.71e-006       10.3         1000       
   Water     19.5            1.44e+003    1000       
   Soil      80.4            2.88e+003    1000       
   Sediment  0.0979          1.3e+004     0          
     Persistence Time: 2.07e+003 hr

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