ChemSpider 2D Image | 5-(Allylamino)-2-(1-naphthylmethyl)-1,3-oxazole-4-carbonitrile | C18H15N3O

5-(Allylamino)-2-(1-naphthylmethyl)-1,3-oxazole-4-carbonitrile

  • Molecular FormulaC18H15N3O
  • Average mass289.331 Da
  • Monoisotopic mass289.121521 Da
  • ChemSpider ID1605323

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

4-Oxazolecarbonitrile, 2-(1-naphthalenylmethyl)-5-(2-propen-1-ylamino)- [ACD/Index Name]
5-(Allylamino)-2-(1-naphthylmethyl)-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
5-(Allylamino)-2-(1-naphthylmethyl)-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
5-(Allylamino)-2-(1-naphtylméthyl)-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
2-(naphthalen-1-ylmethyl)-5-(prop-2-en-1-ylamino)-1,3-oxazole-4-carbonitrile
2-(naphthalen-1-ylmethyl)-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile
2-(naphthylmethyl)-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile
2-[(naphthalen-1-yl)methyl]-5-[(prop-2-en-1-yl)amino]-1,3-oxazole-4-carbonitrile
5-(allylamino)-2-(1-naphthylmethyl)oxazole-4-carbonitrile
5-(allylamino)-2-(naphthalen-1-ylmethyl)oxazole-4-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AR-318/42329343 [DBID]
IFLab1_006520 [DBID]
MLS000103546 [DBID]
SMR000018819 [DBID]
ZINC02704486 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 524.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 271.0±30.1 °C
    Index of Refraction: 1.645
    Molar Refractivity: 85.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.85
    ACD/LogD (pH 5.5): 3.31
    ACD/BCF (pH 5.5): 192.78
    ACD/KOC (pH 5.5): 1504.02
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 192.78
    ACD/KOC (pH 7.4): 1504.02
    Polar Surface Area: 62 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 59.3±5.0 dyne/cm
    Molar Volume: 236.7±5.0 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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-008  (Modified Grain method)
    Subcooled liquid VP: 8.28E-007 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):  1.918
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1092 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.02E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.513E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -10.609  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7377
   Biowin2 (Non-Linear Model)     :   0.9015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2676  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1882  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1649
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4261
 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):  0.00011 Pa (8.28E-007 mm Hg)
  Log Koa (Koawin est  ): 14.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0272 
       Octanol/air (Koa) model:  166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.495 
       Mackay model           :  0.685 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.6929 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.301 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.59 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.617E+004
      Log Koc:  4.749 

 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 = 2.549 (BCF = 353.8)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  6.02E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.654E+009  hours   (6.893E+007 days)
    Half-Life from Model Lake : 1.805E+010  hours   (7.52E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       9.96e-006       2.34         1000       
   Water     10.6            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  4.18            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

    Click to predict properties on the Chemicalize site


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