ChemSpider 2D Image | KH8587137 | C10H24N2

KH8587137

  • Molecular FormulaC10H24N2
  • Average mass172.311 Da
  • Monoisotopic mass172.193954 Da
  • ChemSpider ID70081

More details:

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

1,2-Bis(tert-butylamino)ethane
1,2-Ethanediamine, N1,N2-bis(1,1-dimethylethyl)- [ACD/Index Name]
223-769-6 [EINECS]
4062-60-6 [RN]
KH8587137
N,N'-Bis(2-methyl-2-propanyl)-1,2-ethandiamin [German] [ACD/IUPAC Name]
N,N'-Bis(2-methyl-2-propanyl)-1,2-ethanediamine [ACD/IUPAC Name]
N,N'-Bis(2-méthyl-2-propanyl)-1,2-éthanediamine [French] [ACD/IUPAC Name]
n,n'-di-t-butylethylenediamine
N,N'-Di-tert-butylethane-1,2-diamine
More...

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

6WAI8U5V0W [DBID]
MFCD00014996 [DBID]
447005_ALDRICH [DBID]
AIDS060558 [DBID]
AIDS-060558 [DBID]
AIDS060708 [DBID]
AIDS-060708 [DBID]
AR 81242 [DBID]
CCRIS 4693 [DBID]
NSC 3507 [DBID]
More...

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

Density: 0.8±0.1 g/cm3
Boiling Point: 208.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.5±3.0 kJ/mol
Flash Point: 76.7±11.6 °C
Index of Refraction: 1.438
Molar Refractivity: 55.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): -1.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 24 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 25.8±3.0 dyne/cm
Molar Volume: 211.3±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.44  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  196-198 deg C
    VP  (exp database):  2.66E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.111e+004
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9864e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.980E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -5.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6053
   Biowin2 (Non-Linear Model)     :   0.3397
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4430  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3788  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5026
   Biowin6 (MITI Non-Linear Model):   0.2237
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0967
 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):  35.5 Pa (0.266 mm Hg)
  Log Koa (Koawin est  ): 7.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.46E-008 
       Octanol/air (Koa) model:  2.41E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.06E-006 
       Mackay model           :  6.77E-006 
       Octanol/air (Koa) model:  0.00192 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.3717 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.865 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.91E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  786
      Log Koc:  2.895 

 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 = 0.869 (BCF = 7.398)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.815E+004  hours   (1173 days)
    Half-Life from Model Lake : 3.072E+005  hours   (1.28E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       0.0726          1.73         1000       
   Water     27.9            900          1000       
   Soil      71.9            1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 936 hr

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