ChemSpider 2D Image | 2-[Methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethyl iodoacetate | C11H11IN4O5

2-[Methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethyl iodoacetate

  • Molecular FormulaC11H11IN4O5
  • Average mass406.133 Da
  • Monoisotopic mass405.977417 Da
  • ChemSpider ID108997

More details:






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

2-[Methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethyl iodoacetate [ACD/IUPAC Name]
2-[Methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethyl-iodacetat [German] [ACD/IUPAC Name]
67013-48-3 [RN]
Acetic acid, 2-iodo-, 2-[methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethyl ester [ACD/Index Name]
Acetic acid, iodo-, 2-(methyl(7-nitro-4-benzofurazanyl)amino)ethyl ester
Iodoacétate de 2-[méthyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]éthyle [French] [ACD/IUPAC Name]
2-[METHYL(7-NITRO-2,1,3-BENZOXADIAZOL-4-YL)AMINO]ETHYL 2-IODOACETATE
4-(N-(Iodoacetoxy)ethyl)methylamino-7-nitro-2,1,3-benzoxadiazole
4-(N-(iodoacetoxy)ethyl-N-methyl)amino-7-nitrobenz-2-oxa-1,3-diazole
IANBD
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.9±0.1 g/cm3
Boiling Point: 523.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 270.3±32.9 °C
Index of Refraction: 1.691
Molar Refractivity: 82.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.71
ACD/KOC (pH 5.5): 502.79
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.71
ACD/KOC (pH 7.4): 502.79
Polar Surface Area: 114 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 74.0±3.0 dyne/cm
Molar Volume: 214.5±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.16E-009  (Modified Grain method)
    Subcooled liquid VP: 3.95E-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):  0.954
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  207.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.011E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -10.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2181
   Biowin2 (Non-Linear Model)     :   0.0320
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0175  (months      )
   Biowin4 (Primary Survey Model) :   3.0944  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2597
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4734
 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):  5.27E-005 Pa (3.95E-007 mm Hg)
  Log Koa (Koawin est  ): 15.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.057 
       Octanol/air (Koa) model:  252 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.673 
       Mackay model           :  0.82 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.6878 E-12 cm3/molecule-sec
      Half-Life =     0.452 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.418 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.746 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  643.2
      Log Koc:  2.808 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.226E+001  L/mol-sec
  Kb Half-Life at pH 8:      15.703  hours  
  Kb Half-Life at pH 7:       6.543  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.427 (BCF = 267.5)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.322E+009  hours   (1.801E+008 days)
    Half-Life from Model Lake : 4.715E+010  hours   (1.965E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       4.9e-006        10.8         1000       
   Water     8.41            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.92            1.3e+004     0          
     Persistence Time: 2.94e+003 hr




                    

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