ChemSpider 2D Image | 2,10-Diamino-5-formyl-6-hydroxyundecanedioic acid | C12H22N2O6

2,10-Diamino-5-formyl-6-hydroxyundecanedioic acid

  • Molecular FormulaC12H22N2O6
  • Average mass290.313 Da
  • Monoisotopic mass290.147797 Da
  • ChemSpider ID166106

More details:

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

2,10-Diamino-5-formyl-6-hydroxyundecandisäure [German] [ACD/IUPAC Name]
2,10-Diamino-5-formyl-6-hydroxyundecanedioic acid [ACD/IUPAC Name]
Acide 2,10-diamino-5-formyl-6-hydroxyundécanedioïque [French] [ACD/IUPAC Name]
Undecanedioic acid, 2,10-diamino-5-formyl-6-hydroxy- [ACD/Index Name]
53129-41-2 [RN]
57269-37-1 [RN]
allysine aldol

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

Density: 1.3±0.1 g/cm3
Boiling Point: 615.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.7±6.0 kJ/mol
Flash Point: 326.2±31.5 °C
Index of Refraction: 1.545
Molar Refractivity: 69.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 7
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: -2.15
ACD/LogD (pH 5.5): -4.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 164 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 66.2±3.0 dyne/cm
Molar Volume: 219.6±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) =  -4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-014  (Modified Grain method)
    Subcooled liquid VP: 4.73E-011 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):  3.358e+005
       log Kow used: -4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5685e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes-acid
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.58E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.447E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.04  (KowWin est)
  Log Kaw used:  -21.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5057
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5180  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.6127  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8943
   Biowin6 (MITI Non-Linear Model):   0.7926
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2861
 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):  6.31E-009 Pa (4.73E-011 mm Hg)
  Log Koa (Koawin est  ): 17.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  476 
       Octanol/air (Koa) model:  9.82E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.1329 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.903 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (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: -4.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.58E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.788E+020  hours   (7.449E+018 days)
    Half-Life from Model Lake :  1.95E+021  hours   (8.126E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       8.91e-012       1.81         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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