ChemSpider 2D Image | MFCD01195463 | C15H17N3O

MFCD01195463

  • Molecular FormulaC15H17N3O
  • Average mass255.315 Da
  • Monoisotopic mass255.137161 Da
  • ChemSpider ID601583

More details:

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

302909-58-6 [RN]
4-tert-butyl-N,N-bis(cyanomethyl)benzamide
Benzamide, N,N-bis(cyanomethyl)-4-(1,1-dimethylethyl)- [ACD/Index Name]
MFCD01195463
N,N-Bis(cyanmethyl)-4-(2-methyl-2-propanyl)benzamid [German] [ACD/IUPAC Name]
N,N-Bis(cyanomethyl)-4-(2-methyl-2-propanyl)benzamide [ACD/IUPAC Name]
N,N-Bis(cyanométhyl)-4-(2-méthyl-2-propanyl)benzamide [French] [ACD/IUPAC Name]
[4-(tert-butyl)phenyl]-N,N-bis(cyanomethyl)carboxamide
4-(tert-Butyl)-N,N-bis(cyanomethyl)benzamide
4-(tert-butyl)-N1,N1-bis(cyanomethyl)benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TimTec1_000616 [DBID]
ZINC00060702 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 461.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.2±3.0 kJ/mol
    Flash Point: 232.7±27.3 °C
    Index of Refraction: 1.536
    Molar Refractivity: 72.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.47
    ACD/LogD (pH 5.5): 1.70
    ACD/BCF (pH 5.5): 11.49
    ACD/KOC (pH 5.5): 199.82
    ACD/LogD (pH 7.4): 1.70
    ACD/BCF (pH 7.4): 11.49
    ACD/KOC (pH 7.4): 199.82
    Polar Surface Area: 68 Å2
    Polarizability: 28.6±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 231.2±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.44E-008  (Modified Grain method)
    Subcooled liquid VP: 1.7E-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):  436.6
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2512.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.74E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.955E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -12.713  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2662
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2039  (months      )
   Biowin4 (Primary Survey Model) :   3.4010  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4230
   Biowin6 (MITI Non-Linear Model):   0.1552
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6345
 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):  0.000227 Pa (1.7E-006 mm Hg)
  Log Koa (Koawin est  ): 14.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0132 
       Octanol/air (Koa) model:  62.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.323 
       Mackay model           :  0.514 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.8730 E-12 cm3/molecule-sec
      Half-Life =     1.821 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.855 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.419 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1524
      Log Koc:  3.183 

 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 = 0.598 (BCF = 3.96)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.74E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.974E+011  hours   (8.224E+009 days)
    Half-Life from Model Lake : 2.153E+012  hours   (8.971E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       6.37e-008       43.7         1000       
   Water     30.3            1.44e+003    1000       
   Soil      69.6            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.62e+003 hr

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