ChemSpider 2D Image | diaminomethane | CH6N2

diaminomethane

  • Molecular FormulaCH6N2
  • Average mass46.072 Da
  • Monoisotopic mass46.053097 Da
  • ChemSpider ID67941

More details:






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

2372-88-5 [RN]
diaminomethane
Methandiamin [German] [ACD/IUPAC Name]
Methanediamine [ACD/Index Name] [ACD/IUPAC Name]
Méthanediamine [French] [ACD/IUPAC Name]
57166-92-4 [RN]
Alkane-α,ω-diamine
METHYLENEDIAMINE
N,N,N',N',tetramethyldiaminomethane
More...

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

9E12MBV9NE [DBID]
C02311 [DBID]
C03687 [DBID]
CHEBI:35413 [DBID]
UNII:9E12MBV9NE [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 82.6±8.0 °C at 760 mmHg
Vapour Pressure: 78.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.3±3.0 kJ/mol
Flash Point: -3.4±24.8 °C
Index of Refraction: 1.438
Molar Refractivity: 13.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.41
ACD/LogD (pH 5.5): -4.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 52 Å2
Polarizability: 5.5±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 52.4±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) =  -2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  79.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -36.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  90.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -2.11 (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 :   2.46E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.486E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.11  (KowWin est)
  Log Kaw used:  -4.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0333
   Biowin2 (Non-Linear Model)     :   0.9898
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1462  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8678  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6911
   Biowin6 (MITI Non-Linear Model):   0.7419
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2167
 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):  1.17E+004 Pa (87.7 mm Hg)
  Log Koa (Koawin est  ): 2.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E-010 
       Octanol/air (Koa) model:  1.9E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.27E-009 
       Mackay model           :  2.05E-008 
       Octanol/air (Koa) model:  1.52E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.7817 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.045 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.49E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.4
      Log Koc:  1.127 

 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: -2.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1616  hours   (67.34 days)
    Half-Life from Model Lake : 1.769E+004  hours   (737 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.296           2.09         1000       
   Water     48              360          1000       
   Soil      51.6            720          1000       
   Sediment  0.0878          3.24e+003    0          
     Persistence Time: 343 hr




                    

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