ChemSpider 2D Image | RZ2680000 | C10H28N6

RZ2680000

  • Molecular FormulaC10H28N6
  • Average mass232.370 Da
  • Monoisotopic mass232.237549 Da
  • ChemSpider ID18831

More details:

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

223-775-9 [EINECS]
3,6,9,12-Tetraazatetradecan-1,14-diamin [German] [ACD/IUPAC Name]
3,6,9,12-Tetraazatetradecane-1,14-diamine [ACD/Index Name] [ACD/IUPAC Name]
3,6,9,12-Tétraazatétradécane-1,14-diamine [French] [ACD/IUPAC Name]
4067-16-7 [RN]
MFCD00008167 [MDL number]
pentaethylenehexamine
RZ2680000
2-(2-aminoethylamino)ethyl-[2-[2-(2-aminoethylamino)ethylamino]ethyl]amine
3,6,9,12-Tetraazatetradecamethylenediamine
More...

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

1768042 [DBID]
9K5VZU43LE [DBID]
292753_ALDRICH [DBID]
76438_FLUKA [DBID]
AIDS123112 [DBID]
AIDS-123112 [DBID]
BRN 1768042 [DBID]
CCRIS 6264 [DBID]
UNII:9K5VZU43LE [DBID]
UNII-9K5VZU43LE [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 389.1±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 223.3±28.7 °C
Index of Refraction: 1.503
Molar Refractivity: 69.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 8
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: -2.79
ACD/LogD (pH 5.5): -8.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 100 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 236.2±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) =  -3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-006  (Modified Grain method)
    Subcooled liquid VP: 5.28E-005 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):  1e+006
       log Kow used: -3.67 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.36E-024  atm-m3/mole
   Group Method:   2.56E-027  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.070E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.67  (KowWin est)
  Log Kaw used:  -21.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5599
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8323  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7722  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7147
   Biowin6 (MITI Non-Linear Model):   0.1687
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  2.1597
 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):  0.00704 Pa (5.28E-005 mm Hg)
  Log Koa (Koawin est  ): 17.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000426 
       Octanol/air (Koa) model:  1.53E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0152 
       Mackay model           :  0.033 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 400.8403 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.212 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0241 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3887
      Log Koc:  3.590 

 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: -3.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-027 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.486E+023  hours   (1.453E+022 days)
    Half-Life from Model Lake : 3.803E+024  hours   (1.585E+023 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       6.14e-020       0.64         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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