ChemSpider 2D Image | 3,5-dimethylBenzeneethanamine | C10H15N

3,5-dimethylBenzeneethanamine

  • Molecular FormulaC10H15N
  • Average mass149.233 Da
  • Monoisotopic mass149.120453 Da
  • ChemSpider ID366875

More details:

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

2-(3,5-Dimethylphenyl)ethanamin [German] [ACD/IUPAC Name]
2-(3,5-Dimethylphenyl)ethanamine [ACD/IUPAC Name]
2-(3,5-Diméthylphényl)éthanamine [French] [ACD/IUPAC Name]
3,5-dimethylBenzeneethanamine
76935-61-0 [RN]
Benzeneethanamine, 3,5-dimethyl- [ACD/Index Name]
2-(3,5-dimethylphenyl)ethan-1-amine
2-(3,5-Dimethyl-phenyl)-ethylamine
3,5-dimethylphenethylamine
6632-31-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC57656 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 238.6±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.5±3.0 kJ/mol
    Flash Point: 99.1±8.5 °C
    Index of Refraction: 1.530
    Molar Refractivity: 49.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.38
    ACD/LogD (pH 5.5): -0.94
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.44
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 26 Å2
    Polarizability: 19.4±0.5 10-24cm3
    Surface Tension: 36.0±3.0 dyne/cm
    Molar Volume: 158.5±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0267  (Modified Grain method)
    Subcooled liquid VP: 0.0412 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):  6519
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1108.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.89E-007  atm-m3/mole
   Group Method:   2.08E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.043E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -4.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9943
   Biowin2 (Non-Linear Model)     :   0.9766
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6693  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4701  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4027
   Biowin6 (MITI Non-Linear Model):   0.3127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1123
 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):  5.49 Pa (0.0412 mm Hg)
  Log Koa (Koawin est  ): 6.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.46E-007 
       Octanol/air (Koa) model:  1.63E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.97E-005 
       Mackay model           :  4.37E-005 
       Octanol/air (Koa) model:  0.000131 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.1251 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.941 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.17E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1882
      Log Koc:  3.275 

 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 = 1.173 (BCF = 14.89)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3440  hours   (143.3 days)
    Half-Life from Model Lake : 3.763E+004  hours   (1568 days)

 Removal In Wastewater Treatment:
    Total removal:               2.92  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.178           3.88         1000       
   Water     23.5            900          1000       
   Soil      76.2            1.8e+003     1000       
   Sediment  0.17            8.1e+003     0          
     Persistence Time: 957 hr

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