ChemSpider 2D Image | 5-Methyl-3-[({[(nitrooxy)methoxy]carbonyl}amino)methyl]hexanoic acid | C10H18N2O7

5-Methyl-3-[({[(nitrooxy)methoxy]carbonyl}amino)methyl]hexanoic acid

  • Molecular FormulaC10H18N2O7
  • Average mass278.259 Da
  • Monoisotopic mass278.111389 Da
  • ChemSpider ID9952978

More details:






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

5-Methyl-3-[({[(nitrooxy)methoxy]carbonyl}amino)methyl]hexanoic acid [ACD/IUPAC Name]
5-Methyl-3-[({[(nitrooxy)methoxy]carbonyl}amino)methyl]hexansäure [German] [ACD/IUPAC Name]
Acide 5-méthyl-3-[({[(nitrooxy)méthoxy]carbonyl}amino)méthyl]hexanoïque [French] [ACD/IUPAC Name]
Hexanoic acid, 5-methyl-3-[[[[(nitrooxy)methoxy]carbonyl]amino]methyl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 447.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±6.0 kJ/mol
Flash Point: 224.5±24.6 °C
Index of Refraction: 1.483
Molar Refractivity: 63.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 0.99
ACD/BCF (pH 5.5): 1.93
ACD/KOC (pH 5.5): 29.44
ACD/LogD (pH 7.4): -0.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 131 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 220.4±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-006  (Modified Grain method)
    Subcooled liquid VP: 3.01E-005 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):  909
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6265.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.53E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.183E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -12.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7673
   Biowin2 (Non-Linear Model)     :   0.6704
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9021  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0255  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1191
   Biowin6 (MITI Non-Linear Model):   0.0834
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6360
 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):  0.00401 Pa (3.01E-005 mm Hg)
  Log Koa (Koawin est  ): 14.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000748 
       Octanol/air (Koa) model:  53.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0263 
       Mackay model           :  0.0564 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.9810 E-12 cm3/molecule-sec
      Half-Life =     0.510 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.118 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0414 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.45
      Log Koc:  1.685 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  9.53E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.025E+011  hours   (4.27E+009 days)
    Half-Life from Model Lake : 1.118E+012  hours   (4.658E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       1.91e-007       12.2         1000       
   Water     23.6            360          1000       
   Soil      76.3            720          1000       
   Sediment  0.0774          3.24e+003    0          
     Persistence Time: 702 hr




                    

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