ChemSpider 2D Image | [2-(4,6-Dimethyl-pyrimidin-2-ylsulfanyl)-ethyl]-dimethyl-amine | C10H17N3S

[2-(4,6-Dimethyl-pyrimidin-2-ylsulfanyl)-ethyl]-dimethyl-amine

  • Molecular FormulaC10H17N3S
  • Average mass211.327 Da
  • Monoisotopic mass211.114319 Da
  • ChemSpider ID653304

More details:

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

[2-(4,6-Dimethyl-pyrimidin-2-ylsulfanyl)-ethyl]-dimethyl-amine
2-[(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]-N,N-dimethylethanamin [German] [ACD/IUPAC Name]
2-[(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]-N,N-dimethylethanamine [ACD/IUPAC Name]
2-[(4,6-Diméthyl-2-pyrimidinyl)sulfanyl]-N,N-diméthyléthanamine [French] [ACD/IUPAC Name]
Ethanamine, 2-[(4,6-dimethyl-2-pyrimidinyl)thio]-N,N-dimethyl- [ACD/Index Name]

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

BAS 01052431 [DBID]
ChemDiv2_003502 [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: 312.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.4±3.0 kJ/mol
Flash Point: 143.1±24.6 °C
Index of Refraction: 1.552
Molar Refractivity: 62.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): -1.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.10
Polar Surface Area: 54 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 47.7±5.0 dyne/cm
Molar Volume: 194.2±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000258  (Modified Grain method)
    Subcooled liquid VP: 0.00129 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):  9769
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53119 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.344E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -6.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5510
   Biowin2 (Non-Linear Model)     :   0.2571
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3277  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1178  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1894
   Biowin6 (MITI Non-Linear Model):   0.0583
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1849
 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):  0.172 Pa (0.00129 mm Hg)
  Log Koa (Koawin est  ): 8.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E-005 
       Octanol/air (Koa) model:  0.000168 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00063 
       Mackay model           :  0.00139 
       Octanol/air (Koa) model:  0.0133 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.5522 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.302 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  605.5
      Log Koc:  2.782 

 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 = 0.743 (BCF = 5.536)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.212E+005  hours   (1.338E+004 days)
    Half-Life from Model Lake : 3.504E+006  hours   (1.46E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.0228          2.6          1000       
   Water     26.6            900          1000       
   Soil      73.3            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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