ChemSpider 2D Image | MFCD18429690 | C12H21NO7

MFCD18429690

  • Molecular FormulaC12H21NO7
  • Average mass291.298 Da
  • Monoisotopic mass291.131805 Da
  • ChemSpider ID194553

More details:

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

1-({2-[(Ethoxycarbonyl)oxy]propanoyl}amino)-2-propanyl ethyl carbonate [ACD/IUPAC Name]
1-({2-[(Ethoxycarbonyl)oxy]propanoyl}amino)-2-propanyl-ethylcarbonat [German] [ACD/IUPAC Name]
2-({2-[(ethoxycarbonyl)oxy]propanoyl}amino)-1-methylethyl ethyl carbonate
Carbonate de 1-({2-[(éthoxycarbonyl)oxy]propanoyl}amino)-2-propanyle et d'éthyle [French] [ACD/IUPAC Name]
Carbonic acid, 2-[[2-[(ethoxycarbonyl)oxy]-1-oxopropyl]amino]-1-methylethyl ethyl ester [ACD/Index Name]
MFCD18429690
1-({2-[(ETHOXYCARBONYL)OXY]PROPANOYL}AMINO)PROPAN-2-YL ETHYL CARBONATE
2-[(ETHOXYCARBONYL)OXY]-N-{2-[(ETHOXYCARBONYL)OXY]PROPYL}PROPANAMIDE
6288-18-2 [RN]
69489-48-1 [RN]

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

NSC12067 [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: 414.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.7±3.0 kJ/mol
Flash Point: 204.5±24.6 °C
Index of Refraction: 1.452
Molar Refractivity: 68.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.02
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.99
ACD/KOC (pH 5.5): 56.86
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.99
ACD/KOC (pH 7.4): 56.86
Polar Surface Area: 100 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 253.0±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.86E-008  (Modified Grain method)
    Subcooled liquid VP: 1.16E-006 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):  2284
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24517 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.156E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -8.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8190
   Biowin2 (Non-Linear Model)     :   0.8269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5012  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6329  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0207
   Biowin6 (MITI Non-Linear Model):   0.0212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3038
 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):  0.000155 Pa (1.16E-006 mm Hg)
  Log Koa (Koawin est  ): 9.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0194 
       Octanol/air (Koa) model:  0.000959 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.412 
       Mackay model           :  0.608 
       Octanol/air (Koa) model:  0.0713 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.3771 E-12 cm3/molecule-sec
      Half-Life =     0.525 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.299 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.51 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  193.3
      Log Koc:  2.286 

 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: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.963E+007  hours   (8.18E+005 days)
    Half-Life from Model Lake : 2.142E+008  hours   (8.924E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00124         12.6         1000       
   Water     41.6            900          1000       
   Soil      58.3            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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