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Search term: VYMJSMCCRLTQKM-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | CHEMBRDG-BB 4023581 | C10H13NO

CHEMBRDG-BB 4023581

  • Molecular FormulaC10H13NO
  • Average mass163.216 Da
  • Monoisotopic mass163.099716 Da
  • ChemSpider ID14653311

More details:

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

107268-37-1 [RN]
3-[(2-Methyl-2-propen-1-yl)oxy]anilin [German] [ACD/IUPAC Name]
3-[(2-Methyl-2-propen-1-yl)oxy]aniline [ACD/IUPAC Name]
3-[(2-Méthyl-2-propén-1-yl)oxy]aniline [French] [ACD/IUPAC Name]
Benzenamine, 3-[(2-methyl-2-propen-1-yl)oxy]- [ACD/Index Name]
CHEMBRDG-BB 4023581
1049789-51-6 [RN]
3-((2-Methylallyl)oxy)aniline
3-(2-Methyl-allyloxy)-phenylamine
3-(2-methylprop-2-enoxy)aniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD08134361 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 291.2±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.1±3.0 kJ/mol
    Flash Point: 136.3±13.6 °C
    Index of Refraction: 1.545
    Molar Refractivity: 50.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.19
    ACD/LogD (pH 5.5): 2.06
    ACD/BCF (pH 5.5): 21.43
    ACD/KOC (pH 5.5): 308.44
    ACD/LogD (pH 7.4): 2.08
    ACD/BCF (pH 7.4): 22.35
    ACD/KOC (pH 7.4): 321.67
    Polar Surface Area: 35 Å2
    Polarizability: 20.1±0.5 10-24cm3
    Surface Tension: 36.8±3.0 dyne/cm
    Molar Volume: 160.1±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00521  (Modified Grain method)
    Subcooled liquid VP: 0.00907 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):  439.4
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  645.24 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-007  atm-m3/mole
   Group Method:   3.62E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.546E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -5.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5680
   Biowin2 (Non-Linear Model)     :   0.7374
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6454  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5810  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3592
   Biowin6 (MITI Non-Linear Model):   0.2491
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1539
 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):  1.21 Pa (0.00907 mm Hg)
  Log Koa (Koawin est  ): 7.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.48E-006 
       Octanol/air (Koa) model:  9.18E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.96E-005 
       Mackay model           :  0.000198 
       Octanol/air (Koa) model:  0.000734 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 257.2334 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.938 Min
   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): 0.000144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  167.6
      Log Koc:  2.224 

 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 = 1.263 (BCF = 18.34)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      207.9  hours   (8.664 days)
    Half-Life from Model Lake :       2375  hours   (98.98 days)

 Removal In Wastewater Treatment:
    Total removal:               3.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0518          0.956        1000       
   Water     22.7            900          1000       
   Soil      77              1.8e+003     1000       
   Sediment  0.204           8.1e+003     0          
     Persistence Time: 926 hr

    Click to predict properties on the Chemicalize site


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