ChemSpider 2D Image | lidamidine | C11H16N4O

lidamidine

  • Molecular FormulaC11H16N4O
  • Average mass220.271 Da
  • Monoisotopic mass220.132416 Da
  • ChemSpider ID43226

More details:



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

1-(2,6-Dimethylphenyl)-3-(N-methylcarbamimidoyl)harnstoff [German] [ACD/IUPAC Name]
1-(2,6-Dimethylphenyl)-3-(N-methylcarbamimidoyl)urea [ACD/IUPAC Name]
1-(2,6-Diméthylphényl)-3-(N-méthylcarbamimidoyl)urée [French] [ACD/IUPAC Name]
265-307-6 [EINECS]
4603
66871-56-5 [RN]
lidamidina [Spanish] [INN]
lidamidine [INN]
lidamidine [French] [INN]
lidamidinum [Latin] [INN]
More...

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

A1916/0080514 [DBID]
TimTec1_004303 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.579
Molar Refractivity: 62.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.97
ACD/LogD (pH 5.5): -0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.85
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 1.75
ACD/KOC (pH 7.4): 41.93
Polar Surface Area: 77 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 41.4±7.0 dyne/cm
Molar Volume: 186.8±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-006  (Modified Grain method)
    Subcooled liquid VP: 1.9E-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):  174.7
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5289.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.991E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -12.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7520
   Biowin2 (Non-Linear Model)     :   0.7379
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5627  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3929  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1648
   Biowin6 (MITI Non-Linear Model):   0.0552
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2733
 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):  0.00253 Pa (1.9E-005 mm Hg)
  Log Koa (Koawin est  ): 15.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00118 
       Octanol/air (Koa) model:  787 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.041 
       Mackay model           :  0.0865 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.5112 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.484 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0638 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  484.7
      Log Koc:  2.686 

 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 = 1.367 (BCF = 23.31)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.381E+011  hours   (9.92E+009 days)
    Half-Life from Model Lake : 2.597E+012  hours   (1.082E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       3.06e-008       2.97         1000       
   Water     14.5            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  0.168           8.1e+003     0          
     Persistence Time: 1.71e+003 hr




                    

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