ChemSpider 2D Image | 3-{[3-({5-[(Diaminomethylene)amino]pentanoyl}oxy)-2,4-dimethylpentanoyl]oxy}-2,4-dimethylpentanoic acid | C20H37N3O6

3-{[3-({5-[(Diaminomethylene)amino]pentanoyl}oxy)-2,4-dimethylpentanoyl]oxy}-2,4-dimethylpentanoic acid

  • Molecular FormulaC20H37N3O6
  • Average mass415.524 Da
  • Monoisotopic mass415.268250 Da
  • ChemSpider ID7998889

More details:

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

3-{[3-({5-[(Diaminomethylen)amino]pentanoyl}oxy)-2,4-dimethylpentanoyl]oxy}-2,4-dimethylpentansäure [German] [ACD/IUPAC Name]
3-{[3-({5-[(Diaminomethylene)amino]pentanoyl}oxy)-2,4-dimethylpentanoyl]oxy}-2,4-dimethylpentanoic acid [ACD/IUPAC Name]
Acide 3-{[3-({5-[(diaminométhylène)amino]pentanoyl}oxy)-2,4-diméthylpentanoyl]oxy}-2,4-diméthylpentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 3-[[5-[(diaminomethylene)amino]-1-oxopentyl]oxy]-2,4-dimethyl-, 2-carboxy-1-(1-methylethyl)propyl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 525.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 87.5±6.0 kJ/mol
Flash Point: 271.7±32.9 °C
Index of Refraction: 1.522
Molar Refractivity: 106.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.27
ACD/LogD (pH 7.4): 0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.12
Polar Surface Area: 154 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 39.5±7.0 dyne/cm
Molar Volume: 349.6±7.0 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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-009  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  11.34
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6805.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.61E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.408E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -17.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9708
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9259  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0917  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2407
   Biowin6 (MITI Non-Linear Model):   0.0991
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0020
 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):  1.65E-005 Pa (1.24E-007 mm Hg)
  Log Koa (Koawin est  ): 20.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.181 
       Octanol/air (Koa) model:  1.1E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.868 
       Mackay model           :  0.936 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.5486 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.988 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1316
      Log Koc:  3.119 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.152E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.969  years  
  Kb Half-Life at pH 7:      69.688  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  8.61E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.386E+016  hours   (5.776E+014 days)
    Half-Life from Model Lake : 1.512E+017  hours   (6.301E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       1.48e-011       3.98         1000       
   Water     16.5            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.404           3.24e+003    0          
     Persistence Time: 779 hr

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