ChemSpider 2D Image | 2-(8-Methyl[1,3]dioxolo[4,5-g]quinazolin-6-yl)guanidine | C11H11N5O2

2-(8-Methyl[1,3]dioxolo[4,5-g]quinazolin-6-yl)guanidine

  • Molecular FormulaC11H11N5O2
  • Average mass245.237 Da
  • Monoisotopic mass245.091278 Da
  • ChemSpider ID1298549

More details:






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

2-(8-Methyl[1,3]dioxolo[4,5-g]chinazolin-6-yl)guanidin [German] [ACD/IUPAC Name]
2-(8-Methyl[1,3]dioxolo[4,5-g]quinazolin-6-yl)guanidine [ACD/IUPAC Name]
2-(8-Méthyl[1,3]dioxolo[4,5-g]quinazolin-6-yl)guanidine [French] [ACD/IUPAC Name]
guanidine, N-(8-methyl-1,3-dioxolo[4,5-g]quinazolin-6-yl)-
Guanidine, N''-(8-methyl-1,3-dioxolo[4,5-g]quinazolin-6-yl)- [ACD/Index Name]
1-(8-methyl[1,3]dioxolo[4,5-g]quinazolin-6-yl)guanidine
2-(8-methyl-[1,3]dioxolo[4,5-g]quinazolin-6-yl)guanidine
522659-83-2 [RN]
AC1LUPVH
AGN-PC-0K777Z
More...

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

BAS 05590453 [DBID]
EU-0015389 [DBID]
ZINC04329503 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 536.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 278.5±32.9 °C
Index of Refraction: 1.793
Molar Refractivity: 61.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.64
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.15
ACD/KOC (pH 5.5): 38.47
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.16
ACD/KOC (pH 7.4): 38.62
Polar Surface Area: 109 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 71.7±7.0 dyne/cm
Molar Volume: 144.0±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) =  0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-007  (Modified Grain method)
    Subcooled liquid VP: 4E-006 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):  1.562e+005
       log Kow used: 0.25 (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 :   8.75E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.500E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (KowWin est)
  Log Kaw used:  -16.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9493
   Biowin2 (Non-Linear Model)     :   0.9900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4661  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5796  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4506
   Biowin6 (MITI Non-Linear Model):   0.2451
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5095
 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):  0.000533 Pa (4E-006 mm Hg)
  Log Koa (Koawin est  ): 16.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00563 
       Octanol/air (Koa) model:  1.22E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.169 
       Mackay model           :  0.31 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.6873 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.766 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.24 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  516.6
      Log Koc:  2.713 

 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: 0.25 (estimated)

 Volatilization from Water:
    Henry LC:  8.75E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.048E+015  hours   (4.366E+013 days)
    Half-Life from Model Lake : 1.143E+016  hours   (4.763E+014 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       1.52e-011       3.53         1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 988 hr




                    

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