ChemSpider 2D Image | J3LM80W9NT | C12H28N2

J3LM80W9NT

  • Molecular FormulaC12H28N2
  • Average mass200.364 Da
  • Monoisotopic mass200.225250 Da
  • ChemSpider ID16755

More details:






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

1,10-Diaminodecane
1,12-diaminododecane
1,12-Dodecandiamin [German] [ACD/IUPAC Name]
1,12-Dodecanediamine [ACD/Index Name] [ACD/IUPAC Name]
1,12-Dodécanediamine [French] [ACD/IUPAC Name]
220-489-6 [EINECS]
2783-17-7 [RN]
dodecamethylenediamine
dodecane-1,12-diamine
J3LM80W9NT
More...

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

MFCD00008155 [DBID]
BRN 1742765 [DBID]
D16401_ALDRICH [DBID]
NSC 55050 [DBID]
NSC 59861 [DBID]
NSC55050 [DBID]
NSC59861 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 274.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 155.0±0.0 °C
Index of Refraction: 1.465
Molar Refractivity: 64.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): -1.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 52 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 234.0±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000687  (Modified Grain method)
    Subcooled liquid VP: 0.00226 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):  684.3
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1091.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-008  atm-m3/mole
   Group Method:   5.60E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.647E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -6.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9598
   Biowin2 (Non-Linear Model)     :   0.9155
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8053  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6452  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7756
   Biowin6 (MITI Non-Linear Model):   0.7902
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5025
 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):  0.301 Pa (0.00226 mm Hg)
  Log Koa (Koawin est  ): 9.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96E-006 
       Octanol/air (Koa) model:  0.000665 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000359 
       Mackay model           :  0.000796 
       Octanol/air (Koa) model:  0.0505 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.4985 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.656 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000578 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.126E+004
      Log Koc:  4.051 

 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 = 1.835 (BCF = 68.44)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.48E+005  hours   (6166 days)
    Half-Life from Model Lake : 1.615E+006  hours   (6.728E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       0.0749          3.31         1000       
   Water     18.3            360          1000       
   Soil      81.1            720          1000       
   Sediment  0.534           3.24e+003    0          
     Persistence Time: 675 hr




                    

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