ChemSpider 2D Image | 1-(Diaminomethylene)-2-(3,5-dimethoxyphenyl)guanidine | C10H15N5O2

1-(Diaminomethylene)-2-(3,5-dimethoxyphenyl)guanidine

  • Molecular FormulaC10H15N5O2
  • Average mass237.258 Da
  • Monoisotopic mass237.122574 Da
  • ChemSpider ID2012213

More details:






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

1-(Diaminomethylen)-2-(3,5-dimethoxyphenyl)guanidin [German] [ACD/IUPAC Name]
1-(Diaminomethylene)-2-(3,5-dimethoxyphenyl)guanidine [ACD/IUPAC Name]
1-(Diaminométhylène)-2-(3,5-diméthoxyphényl)guanidine [French] [ACD/IUPAC Name]
Guanidine, N''-[(E)-amino[(3,5-dimethoxyphenyl)imino]methyl]- [ACD/Index Name]
1-(diaminomethylidene)-2-(3,5-dimethoxyphenyl)guanidine
1-carbamimidamido-N-(3,5-dimethoxyphenyl)methanimidamide
524055-74-1 [RN]
amino{[(3,5-dimethoxyphenyl)amino]iminomethyl}carboxamidine
RJ6

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

Maybridge1_007182 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 482.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.8±3.0 kJ/mol
    Flash Point: 245.7±31.5 °C
    Index of Refraction: 1.601
    Molar Refractivity: 60.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 6
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 0.57
    ACD/LogD (pH 5.5): -1.60
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 121 Å2
    Polarizability: 23.9±0.5 10-24cm3
    Surface Tension: 50.7±7.0 dyne/cm
    Molar Volume: 176.1±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) =  -1.06
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  376.56  (Adapted Stein & Brown method)
        Melting Pt (deg C):  140.16  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.11E-006  (Modified Grain method)
        Subcooled liquid VP: 3.06E-005 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):  2.248e+005
           log Kow used: -1.06 (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 :   3.06E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.930E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.06  (KowWin est)
      Log Kaw used:  -16.903  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.843
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8984
       Biowin2 (Non-Linear Model)     :   0.9843
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5586  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6597  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4222
       Biowin6 (MITI Non-Linear Model):   0.2177
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7467
     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):  0.00408 Pa (3.06E-005 mm Hg)
      Log Koa (Koawin est  ): 15.843
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000735 
           Octanol/air (Koa) model:  1.71E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0259 
           Mackay model           :  0.0556 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 213.9524 E-12 cm3/molecule-sec
          Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.600 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0407 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1748
          Log Koc:  3.242 
    
     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: -1.06 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.06E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.947E+015  hours   (1.228E+014 days)
        Half-Life from Model Lake : 3.215E+016  hours   (1.34E+015 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.75  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       4.42e-012       1.2          1000       
       Water     46.4            900          1000       
       Soil      53.5            1.8e+003     1000       
       Sediment  0.0891          8.1e+003     0          
         Persistence Time: 973 hr
    
    
    
    
                        

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