ChemSpider 2D Image | Naminidil | C15H19N5

Naminidil

  • Molecular FormulaC15H19N5
  • Average mass269.345 Da
  • Monoisotopic mass269.164032 Da
  • ChemSpider ID139379

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-Cyan-2-(4-cyanphenyl)-3-[(2R)-3,3-dimethyl-2-butanyl]guanidin [German] [ACD/IUPAC Name]
1-Cyano-2-(4-cyanophenyl)-3-[(2R)-3,3-dimethyl-2-butanyl]guanidine [ACD/IUPAC Name]
1-Cyano-2-(4-cyanophényl)-3-[(2R)-3,3-diméthyl-2-butanyl]guanidine [French] [ACD/IUPAC Name]
220641-11-2 [RN]
BMS-234303-01
Guanidine, N-cyano-N'-(4-cyanophenyl)-N''-[(1R)-1,2,2-trimethylpropyl]- [ACD/Index Name]
Naminidil [INN] [USAN]
15687-37-3 [RN]
1-cyano-3-(4-cyanophenyl)-2-[(2R)-3,3-dimethylbutan-2-yl]guanidine
BMS 234303-01
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 399.0±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.0±3.0 kJ/mol
    Flash Point: 195.1±28.4 °C
    Index of Refraction: 1.555
    Molar Refractivity: 81.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.31
    ACD/LogD (pH 5.5): 2.34
    ACD/BCF (pH 5.5): 35.58
    ACD/KOC (pH 5.5): 448.74
    ACD/LogD (pH 7.4): 2.34
    ACD/BCF (pH 7.4): 35.58
    ACD/KOC (pH 7.4): 448.74
    Polar Surface Area: 84 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 38.9±7.0 dyne/cm
    Molar Volume: 255.2±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-007  (Modified Grain method)
    Subcooled liquid VP: 4.46E-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):  5.263
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  791.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.508E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -9.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5086
   Biowin2 (Non-Linear Model)     :   0.5493
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1745  (months      )
   Biowin4 (Primary Survey Model) :   3.1321  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1238
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6418
 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):  0.000595 Pa (4.46E-006 mm Hg)
  Log Koa (Koawin est  ): 13.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00504 
       Octanol/air (Koa) model:  3.81 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.154 
       Mackay model           :  0.288 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.5875 E-12 cm3/molecule-sec
      Half-Life =     1.010 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.123 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.221 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7146
      Log Koc:  3.854 

 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 = 2.257 (BCF = 180.6)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.815E+007  hours   (3.673E+006 days)
    Half-Life from Model Lake : 9.617E+008  hours   (4.007E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       6.27e-005       24.2         1000       
   Water     8.69            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.76            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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