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ChemSpider 2D Image | MFCD01552735 | C15H26N2O6

MFCD01552735

  • Molecular FormulaC15H26N2O6
  • Average mass330.377 Da
  • Monoisotopic mass330.179077 Da
  • ChemSpider ID571751

More details:

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

2,2'-[(1,7-Dioxo-1,7-heptanediyl)diimino]diacétate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 2,2'-[(1,7-dioxo-1,7-heptanediyl)diimino]diacetate [ACD/IUPAC Name]
Diethyl 2,2'-[(1,7-dioxoheptane-1,7-diyl)diimino]diacetate (non-preferred name)
Diethyl-2,2'-[(1,7-dioxo-1,7-heptandiyl)diimino]diacetat [German] [ACD/IUPAC Name]
ethyl ({7-[(2-ethoxy-2-oxoethyl)amino]-7-oxoheptanoyl}amino)acetate
MFCD01552735
92790-50-6 [RN]
diethyl 2,2'-(heptanedioylbis(azanediyl))diacetate
ETHYL ((7-[(2-ETHOXY-2-OXOETHYL)AMINO]-7-OXOHEPTANOYL)AMINO)ACETATE
ethyl 2-[[7-[(2-ethoxy-2-oxoethyl)amino]-7-oxoheptanoyl]amino]acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000071182 [DBID]
SMR000038578 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 530.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.6±3.0 kJ/mol
    Flash Point: 274.7±25.9 °C
    Index of Refraction: 1.470
    Molar Refractivity: 82.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 0
    ACD/LogP: -0.24
    ACD/LogD (pH 5.5): 0.30
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 34.68
    ACD/LogD (pH 7.4): 0.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 34.68
    Polar Surface Area: 111 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 40.6±3.0 dyne/cm
    Molar Volume: 295.0±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) =  0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-010  (Modified Grain method)
    Subcooled liquid VP: 2.12E-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):  1676
       log Kow used: 0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.699e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.239E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -11.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3589
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6411  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2399  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1155
   Biowin6 (MITI Non-Linear Model):   0.9722
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1188
 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):  2.83E-006 Pa (2.12E-008 mm Hg)
  Log Koa (Koawin est  ): 11.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06 
       Octanol/air (Koa) model:  0.237 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.95 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.7947 E-12 cm3/molecule-sec
      Half-Life =     0.371 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.457 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  95.1
      Log Koc:  1.978 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.188E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.154  days   
  Kb Half-Life at pH 7:     191.537  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.651E+009  hours   (2.771E+008 days)
    Half-Life from Model Lake : 7.256E+010  hours   (3.023E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000128        8.92         1000       
   Water     42.6            900          1000       
   Soil      57.4            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

    Click to predict properties on the Chemicalize site


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