ChemSpider 2D Image | 6-({6-[(Diaminomethylene)amino]hexanoyl}amino)hexanoic acid | C13H26N4O3

6-({6-[(Diaminomethylene)amino]hexanoyl}amino)hexanoic acid

  • Molecular FormulaC13H26N4O3
  • Average mass286.371 Da
  • Monoisotopic mass286.200500 Da
  • ChemSpider ID166960

More details:

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

6-({6-[(Diaminomethylen)amino]hexanoyl}amino)hexansäure [German] [ACD/IUPAC Name]
6-({6-[(Diaminomethylene)amino]hexanoyl}amino)hexanoic acid [ACD/IUPAC Name]
Acide 6-({6-[(diaminométhylène)amino]hexanoyl}amino)hexanoïque [French] [ACD/IUPAC Name]
Hexanoic acid, 6-[[6-[(diaminomethylene)amino]-1-oxohexyl]amino]- [ACD/Index Name]
145328-93-4 [RN]
17266-98-7 [RN]
6-({6-[(DIAMINOMETHYLIDENE)AMINO]HEXANOYL}AMINO)HEXANOIC ACID
6-(6-Guanidinohexanamido)hexanoic acid
6-[6-(Diaminomethylideneamino)hexanoylamino]hexanoic acid
6-{6-[(DIAMINOMETHYLIDENE)AMINO]HEXANAMIDO}HEXANOIC ACID
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.546
Molar Refractivity: 75.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: -0.65
ACD/LogD (pH 5.5): -3.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 131 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 49.2±7.0 dyne/cm
Molar Volume: 236.8±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) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84E-010  (Modified Grain method)
    Subcooled liquid VP: 3.58E-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):  4778
       log Kow used: 0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.028E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -19.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8940
   Biowin2 (Non-Linear Model)     :   0.9069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8767  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0256  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6621
   Biowin6 (MITI Non-Linear Model):   0.6396
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7149
 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):  4.77E-006 Pa (3.58E-008 mm Hg)
  Log Koa (Koawin est  ): 19.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.628 
       Octanol/air (Koa) model:  1.82E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.1479 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.911 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  562.7
      Log Koc:  2.750 

 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: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.055E+017  hours   (3.356E+016 days)
    Half-Life from Model Lake : 8.788E+018  hours   (3.661E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1e-012          3.82         1000       
   Water     37.1            360          1000       
   Soil      62.8            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 591 hr

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