ChemSpider 2D Image | 4-Amino-8-butyl-N-(cyclopropylmethyl)-3-cinnolinecarboxamide | C17H22N4O

4-Amino-8-butyl-N-(cyclopropylmethyl)-3-cinnolinecarboxamide

  • Molecular FormulaC17H22N4O
  • Average mass298.383 Da
  • Monoisotopic mass298.179352 Da
  • ChemSpider ID114709

More details:

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

3-Cinnolinecarboxamide, 4-amino-8-butyl-N-(cyclopropylmethyl)- [ACD/Index Name]
4-Amino-8-butyl-N-(cyclopropylmethyl)-3-cinnolincarboxamid [German] [ACD/IUPAC Name]
4-Amino-8-butyl-N-(cyclopropylmethyl)-3-cinnolinecarboxamide [ACD/IUPAC Name]
4-Amino-8-butyl-N-(cyclopropylméthyl)-3-cinnolinecarboxamide [French] [ACD/IUPAC Name]
107346-18-9 [RN]
4-Amino-8-butyl-N-(cyclopropylmethyl)cinnoline-3-carboxamide
Ici-198,256

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

Ici 198256 [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: 1.636
Molar Refractivity: 88.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 7.39
ACD/KOC (pH 5.5): 73.40
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 72.82
ACD/KOC (pH 7.4): 723.22
Polar Surface Area: 81 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 247.7±3.0 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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.78E-012  (Modified Grain method)
    Subcooled liquid VP: 1.31E-009 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):  0.6877
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  791.78 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.871E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -14.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7450
   Biowin2 (Non-Linear Model)     :   0.8783
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5741  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0371
   Biowin6 (MITI Non-Linear Model):   0.0105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9376
 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):  1.75E-007 Pa (1.31E-009 mm Hg)
  Log Koa (Koawin est  ): 19.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.2 
       Octanol/air (Koa) model:  2.47E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.7313 E-12 cm3/molecule-sec
      Half-Life =     0.308 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.696 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.059E+004
      Log Koc:  4.025 

 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 = 3.142 (BCF = 1387)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.249E+012  hours   (1.771E+011 days)
    Half-Life from Model Lake : 4.636E+013  hours   (1.932E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       1.55e-006       7.39         1000       
   Water     8.19            900          1000       
   Soil      73.5            1.8e+003     1000       
   Sediment  18.3            8.1e+003     0          
     Persistence Time: 2.24e+003 hr

Click to predict properties on the Chemicalize site


Advertisement