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Search term: KOLPZKQPBGVSAU-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | MFCD00144945 | C26H38N4

MFCD00144945

  • Molecular FormulaC26H38N4
  • Average mass406.607 Da
  • Monoisotopic mass406.309662 Da
  • ChemSpider ID858156

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

106712-13-4 [RN]
9,10-Anthracenedimethanamine, N9,N10-bis[2-(dimethylamino)ethyl]-N9,N10-dimethyl- [ACD/Index Name]
9,10-Bis{N-[2-(dimethylamino)ethyl]methylaminomethyl}anthracene
MFCD00144945
N,N'-Bis(2-dimethylaminoethyl)-N,N'-dimethyl-9,10-anthracenedimethanamine
N1,N1'-(9,10-Anthracendiyldimethylen)bis(N1,N2,N2-trimethyl-1,2-ethandiamin) [German] [ACD/IUPAC Name]
N1,N1'-(9,10-Anthracènediyldiméthylène)bis(N1,N2,N2-triméthyl-1,2-éthanediamine) [French] [ACD/IUPAC Name]
N1,N1'-(anthracene-9,10-diyldimethanediyl)bis(N1,N2,N2-trimethylethane-1,2-diamine)
N1,N1'-[9,10-Anthracenediylbis(methylene)]bis(N1,N2,N2-trimethyl-1,2-ethanediamine) [ACD/IUPAC Name]
[2-({[10-({[2-(DIMETHYLAMINO)ETHYL](METHYL)AMINO}METHYL)ANTHRACEN-9-YL]METHYL}(METHYL)AMINO)ETHYL]DIMETHYLAMINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3628941 [DBID]
14735_FLUKA [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: 509.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 214.1±23.0 °C
Index of Refraction: 1.608
Molar Refractivity: 133.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 8.85
ACD/KOC (pH 7.4): 34.97
Polar Surface Area: 13 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 384.4±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-010  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  3.722
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  435.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.66E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.624E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -15.565  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2671
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2814  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.1091  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6824
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.6149
 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):  1.75E-006 Pa (1.31E-008 mm Hg)
  Log Koa (Koawin est  ): 18.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72 
       Octanol/air (Koa) model:  1.6E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 452.7906 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.008 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.889E+006
      Log Koc:  6.770 

 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 = 1.800 (BCF = 63.03)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  6.66E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.773E+014  hours   (7.386E+012 days)
    Half-Life from Model Lake : 1.934E+015  hours   (8.058E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       1.25e-009       0.567        1000       
   Water     5.57            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.303           3.89e+004    0          
     Persistence Time: 7.13e+003 hr

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