ChemSpider 2D Image | N-(1-Methoxy-2-propanyl)-2,4-dimethyl-3-thiophenamine | C10H17NOS

N-(1-Methoxy-2-propanyl)-2,4-dimethyl-3-thiophenamine

  • Molecular FormulaC10H17NOS
  • Average mass199.313 Da
  • Monoisotopic mass199.103088 Da
  • ChemSpider ID110577

More details:

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

3-Thiophenamine, N-(2-methoxy-1-methylethyl)-2,4-dimethyl- [ACD/Index Name]
87676-07-1 [RN]
N-(1-Methoxy-2-propanyl)-2,4-dimethyl-3-thiophenamin [German] [ACD/IUPAC Name]
N-(1-Methoxy-2-propanyl)-2,4-dimethyl-3-thiophenamine [ACD/IUPAC Name]
N-(1-Méthoxy-2-propanyl)-2,4-diméthyl-3-thiophénamine [French] [ACD/IUPAC Name]
N-(2-Methoxy-1-methylethyl)-2,4-dimethyl-3-thiophenamine
N-(2-Methoxy-1-Methylethyl)-2,4-Dimethyl-3-Thiophenamine, (±)-
N-(2-METHOXY-1-METHYLETHYL)-2,4-DIMETHYL-3-THIOPHENAMINE, (R)-
N-(2-METHOXY-1-METHYLETHYL)-2,4-DIMETHYL-3-THIOPHENAMINE, (S)-
n-(2-methoxy-1-methylethyl)-2,4-dimethylthiophen-3-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZE3K33ATZ8 [DBID]
4M568L5PL9 [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: 301.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 136.3±27.9 °C
Index of Refraction: 1.549
Molar Refractivity: 59.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 37.37
ACD/KOC (pH 5.5): 450.69
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.59
ACD/KOC (pH 7.4): 501.58
Polar Surface Area: 50 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 187.2±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00222  (Modified Grain method)
    Subcooled liquid VP: 0.00627 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):  226.3
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3293 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.71E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.573E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -5.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1809
   Biowin2 (Non-Linear Model)     :   0.0179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4654  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3050  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0537
   Biowin6 (MITI Non-Linear Model):   0.0305
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8370
 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):  0.836 Pa (0.00627 mm Hg)
  Log Koa (Koawin est  ): 8.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59E-006 
       Octanol/air (Koa) model:  5.04E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00013 
       Mackay model           :  0.000287 
       Octanol/air (Koa) model:  0.00401 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.3895 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.057 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000208 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.27
      Log Koc:  1.726 

 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 = 1.365 (BCF = 23.15)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  5.71E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.448E+004  hours   (603.2 days)
    Half-Life from Model Lake : 1.581E+005  hours   (6585 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       0.0836          2.11         1000       
   Water     20.3            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  0.234           8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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