ChemSpider 2D Image | N-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbonyl)glycine | C11H11NO5

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

  • Molecular FormulaC11H11NO5
  • Average mass237.209 Da
  • Monoisotopic mass237.063721 Da
  • ChemSpider ID561600

More details:

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

[(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)amino]acetic acid
2-[(2,3-dihydro-1,4-benzodioxin-6-yl)formamido]acetic acid
335212-80-1 [RN]
Glycine, N-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl]- [ACD/Index Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbonyl)glycin [German] [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbonyl)glycine [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbonyl)glycine [French] [ACD/IUPAC Name]
[(2,3-Dihydro-benzo[1,4]dioxine-6-carbonyl)-amino]
[(2,3-Dihydro-benzo[1,4]dioxine-6-carbonyl)-amino]-acetic acid
[(2,3-dihydro-benzo[1,4]dioxine-6-carbonyl)-amino]-aceticacid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02817828 [DBID]
ChemDiv1_007376 [DBID]
MFCD02577857 [DBID]
MLS000029225 [DBID]
SMR000011524 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 458.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 231.1±28.7 °C
Index of Refraction: 1.584
Molar Refractivity: 56.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.05
ACD/LogD (pH 5.5): -2.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 85 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 62.4±3.0 dyne/cm
Molar Volume: 169.8±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) =  0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-008  (Modified Grain method)
    Subcooled liquid VP: 5.69E-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):  1.025e+004
       log Kow used: 0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52001 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 :   1.11E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.410E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.51  (KowWin est)
  Log Kaw used:  -13.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1813
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8691  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2507  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8182
   Biowin6 (MITI Non-Linear Model):   0.8329
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3107
 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):  7.59E-005 Pa (5.69E-007 mm Hg)
  Log Koa (Koawin est  ): 13.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0395 
       Octanol/air (Koa) model:  17.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.588 
       Mackay model           :  0.76 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.8643 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.220 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.674 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.124E+011  hours   (3.385E+010 days)
    Half-Life from Model Lake : 8.862E+012  hours   (3.693E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       7.6e-008        6.44         1000       
   Water     37.4            360          1000       
   Soil      62.6            720          1000       
   Sediment  0.0704          3.24e+003    0          
     Persistence Time: 590 hr

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