ChemSpider 2D Image | N-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbonyl)norleucine | C15H19NO5

N-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbonyl)norleucine

  • Molecular FormulaC15H19NO5
  • Average mass293.315 Da
  • Monoisotopic mass293.126312 Da
  • ChemSpider ID2395812

More details:

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

1009419-86-6 [RN]
2-(2,3-dihydro-1,4-benzodioxin-6-ylformamido)hexanoic acid
2-[(2,3-dihydro-1,4-benzodioxin-6-yl)formamido]hexanoic acid
N-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbonyl)norleucin [German] [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbonyl)norleucine [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbonyl)norleucine [French] [ACD/IUPAC Name]
Norleucine, N-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl]- [ACD/Index Name]
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)hexanoic acid
2-(2,3-Dihydrobenzo[b][1,4]dioxine-6-carboxamido)hexanoic acid
2-(2H,3H-benzo[3,4-e]1,4-dioxin-6-ylcarbonylamino)hexanoic acid
More...

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

AG-690/15436367 [DBID]
BAS 02817830 [DBID]
ChemDiv1_007114 [DBID]
MFCD02233290 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 478.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.2±3.0 kJ/mol
    Flash Point: 243.3±28.7 °C
    Index of Refraction: 1.551
    Molar Refractivity: 75.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.89
    ACD/LogD (pH 5.5): -0.61
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.22
    ACD/LogD (pH 7.4): -2.07
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 85 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 51.9±3.0 dyne/cm
    Molar Volume: 236.2±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.04E-010  (Modified Grain method)
    Subcooled liquid VP: 5.89E-008 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):  120.1
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  766.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.262E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -12.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2630
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0435  (weeks       )
   Biowin4 (Primary Survey Model) :   4.4389  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6999
   Biowin6 (MITI Non-Linear Model):   0.6825
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2005
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.85E-006 Pa (5.89E-008 mm Hg)
  Log Koa (Koawin est  ): 15.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.382 
       Octanol/air (Koa) model:  436 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.932 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.4720 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.648 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.58
      Log Koc:  1.639 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.898E+011  hours   (1.208E+010 days)
    Half-Life from Model Lake : 3.162E+012  hours   (1.317E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       1.36e-006       5.3          1000       
   Water     19.3            360          1000       
   Soil      80.6            720          1000       
   Sediment  0.115           3.24e+003    0          
     Persistence Time: 746 hr

    Click to predict properties on the Chemicalize site


    Advertisement