ChemSpider 2D Image | 1-(6-Methoxy-4-methyl-2-quinazolinyl)guanidine | C11H13N5O

1-(6-Methoxy-4-methyl-2-quinazolinyl)guanidine

  • Molecular FormulaC11H13N5O
  • Average mass231.254 Da
  • Monoisotopic mass231.112015 Da
  • ChemSpider ID1285700

More details:

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

1-(6-Methoxy-4-methyl-2-chinazolinyl)guanidin [German] [ACD/IUPAC Name]
1-(6-Methoxy-4-methyl-2-quinazolinyl)guanidine [ACD/IUPAC Name]
1-(6-Méthoxy-4-méthyl-2-quinazolinyl)guanidine [French] [ACD/IUPAC Name]
1-(6-methoxy-4-methylquinazolin-2-yl)guanidine
244052-68-4 [RN]
Guanidine, N-(6-methoxy-4-methyl-2-quinazolinyl)- [ACD/Index Name]
guanidine, N-[(2Z)-6-methoxy-4-methyl-2(1H)-quinazolinylidene]-
N-(6-methoxy-4-methylquinazolin-2-yl)guanidine
1-[(2Z)-6-methoxy-4-methylquinazolin-2(1H)-ylidene]guanidine
2-(6-methoxy-4-methylquinazolin-2-yl)guanidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00126891 [DBID]
CBDivE_012170 [DBID]
EU-0040045 [DBID]
TimTec1_000043 [DBID]
ZINC04311712 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 442.7±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.0±3.0 kJ/mol
    Flash Point: 221.5±26.5 °C
    Index of Refraction: 1.676
    Molar Refractivity: 62.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.20
    ACD/LogD (pH 5.5): -0.66
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.93
    ACD/LogD (pH 7.4): 0.70
    ACD/BCF (pH 7.4): 1.75
    ACD/KOC (pH 7.4): 44.10
    Polar Surface Area: 97 Å2
    Polarizability: 24.6±0.5 10-24cm3
    Surface Tension: 53.8±7.0 dyne/cm
    Molar Volume: 165.1±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) =  0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.7E-007  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  1.794e+005
       log Kow used: 0.27 (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 :   4.45E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.668E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.27  (KowWin est)
  Log Kaw used:  -14.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.010
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8240
   Biowin2 (Non-Linear Model)     :   0.9276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5551  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5227  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2859
   Biowin6 (MITI Non-Linear Model):   0.1052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2765
 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):  0.00191 Pa (1.43E-005 mm Hg)
  Log Koa (Koawin est  ): 15.010
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00157 
       Octanol/air (Koa) model:  251 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0538 
       Mackay model           :  0.112 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.1487 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.461 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0828 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1180
      Log Koc:  3.072 

 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: 0.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.001E+013  hours   (8.337E+011 days)
    Half-Life from Model Lake : 2.183E+014  hours   (9.095E+012 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       6.57e-010       4.92         1000       
   Water     45.2            900          1000       
   Soil      54.7            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 989 hr

    Click to predict properties on the Chemicalize site


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