ChemSpider 2D Image | DIMETHYLGUANIDINE | C3H9N3

DIMETHYLGUANIDINE

  • Molecular FormulaC3H9N3
  • Average mass87.124 Da
  • Monoisotopic mass87.079643 Da
  • ChemSpider ID201114

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

1,2-Dimethylguanidin [German] [ACD/IUPAC Name]
1,2-Dimethylguanidine [ACD/IUPAC Name]
1,2-Diméthylguanidine [French] [ACD/IUPAC Name]
222-039-4 [EINECS]
3324-71-8 [RN]
DIMETHYLGUANIDINE
Guanidine, N,N''-dimethyl- [ACD/Index Name]
N,N'-dimethylguanidine
(N,N')DIMETHYLGUANIDINE
38090-89-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS157771 [DBID]
AIDS-157771 [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: 139.8±23.0 °C at 760 mmHg
    Vapour Pressure: 6.3±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 37.7±3.0 kJ/mol
    Flash Point: 38.3±22.6 °C
    Index of Refraction: 1.479
    Molar Refractivity: 24.0±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.65
    ACD/LogD (pH 5.5): -2.46
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.46
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 50 Å2
    Polarizability: 9.5±0.5 10-24cm3
    Surface Tension: 32.3±7.0 dyne/cm
    Molar Volume: 84.7±7.0 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) =  -0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  135.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.69  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.246e+005
       log Kow used: -0.62 (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 :   1.13E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.076E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.62  (KowWin est)
  Log Kaw used:  -8.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7061
   Biowin2 (Non-Linear Model)     :   0.8546
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0066  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7220  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4538
   Biowin6 (MITI Non-Linear Model):   0.5123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 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):  945 Pa (7.09 mm Hg)
  Log Koa (Koawin est  ): 7.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.17E-009 
       Octanol/air (Koa) model:  1.27E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.15E-007 
       Mackay model           :  2.54E-007 
       Octanol/air (Koa) model:  0.00102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.4008 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.503 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.84E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.47
      Log Koc:  1.744 

 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: -0.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.836E+006  hours   (2.015E+005 days)
    Half-Life from Model Lake : 5.276E+007  hours   (2.198E+006 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       0.00264         3            1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 577 hr

    Click to predict properties on the Chemicalize site


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