ChemSpider 2D Image | [(Dimethylamino)methylene]malononitrile | C6H7N3

[(Dimethylamino)methylene]malononitrile

  • Molecular FormulaC6H7N3
  • Average mass121.140 Da
  • Monoisotopic mass121.063995 Da
  • ChemSpider ID26149

More details:

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

((Dimethylamino)Methylene)Propanedinitrile
[(Dimethylamino)methylen]malononitril [German] [ACD/IUPAC Name]
[(Dimethylamino)methylene]malononitrile [ACD/IUPAC Name]
[(Diméthylamino)méthylène]malononitrile [French] [ACD/IUPAC Name]
[(Dimethylamino)methylene]propanedinitrile
16849-88-0 [RN]
2-[(dimethylamino)methylidene]malononitrile
2-[(dimethylamino)methylidene]propanedinitrile
240-873-7 [EINECS]
Propanedinitrile, [(dimethylamino)methylene]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

144444_ALDRICH [DBID]
BRN 2038990 [DBID]
NSC 168421 [DBID]
NSC168421 [DBID]
ZINC00159434 [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: 413.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 209.1±12.4 °C
Index of Refraction: 1.491
Molar Refractivity: 33.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.26
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.43
ACD/KOC (pH 5.5): 44.90
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.43
ACD/KOC (pH 7.4): 44.90
Polar Surface Area: 51 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 115.0±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) =  -0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0126  (Modified Grain method)
    Subcooled liquid VP: 0.015 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: -0.39 (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
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.008E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.39  (KowWin est)
  Log Kaw used:  -7.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0986
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5119  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2546  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4172
   Biowin6 (MITI Non-Linear Model):   0.2182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4714
 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):  2 Pa (0.015 mm Hg)
  Log Koa (Koawin est  ): 7.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E-006 
       Octanol/air (Koa) model:  7.69E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.42E-005 
       Mackay model           :  0.00012 
       Octanol/air (Koa) model:  0.000615 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.8644 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.837 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.000438 E-17 cm3/molecule-sec
      Half-Life =  2619.425 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 8.71E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.92
      Log Koc:  1.763 

 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: -0.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.026E+006  hours   (8.443E+004 days)
    Half-Life from Model Lake : 2.211E+007  hours   (9.211E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00438         3.67         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 967 hr

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