ChemSpider 2D Image | 2-[(3,4-Dichlorobenzyl)sulfanyl]-N-isopropyl-5-methoxy-4-pyrimidinamine | C15H17Cl2N3OS

2-[(3,4-Dichlorobenzyl)sulfanyl]-N-isopropyl-5-methoxy-4-pyrimidinamine

  • Molecular FormulaC15H17Cl2N3OS
  • Average mass358.286 Da
  • Monoisotopic mass357.046936 Da
  • ChemSpider ID1220533

More details:

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

2-[(3,4-Dichlorbenzyl)sulfanyl]-N-isopropyl-5-methoxy-4-pyrimidinamin [German] [ACD/IUPAC Name]
2-[(3,4-Dichlorobenzyl)sulfanyl]-N-isopropyl-5-methoxy-4-pyrimidinamine [ACD/IUPAC Name]
2-[(3,4-Dichlorobenzyl)sulfanyl]-N-isopropyl-5-méthoxy-4-pyrimidinamine [French] [ACD/IUPAC Name]
4-Pyrimidinamine, 2-[[(3,4-dichlorophenyl)methyl]thio]-5-methoxy-N-(1-methylethyl)- [ACD/Index Name]
2-((3,4-DICHLOROBENZYL)SULFANYL)-N-ISOPROPYL-5-METHOXY-4-PYRIMIDINAMINE
2-{[(3,4-dichlorophenyl)methyl]sulfanyl}-5-methoxy-N-(propan-2-yl)pyrimidin-4-amine
2-{[(3,4-dichlorophenyl)methyl]sulfanyl}-N-isopropyl-5-methoxypyrimidin-4-amine
338954-53-3 [RN]
MFCD00215649 [MDL number]
N-{2-[(3,4-dichlorobenzyl)sulfanyl]-5-methoxy-4-pyrimidinyl}-N-isopropylamine

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

ZINC01391844 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 493.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.1±3.0 kJ/mol
    Flash Point: 252.5±28.7 °C
    Index of Refraction: 1.614
    Molar Refractivity: 93.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.36
    ACD/LogD (pH 5.5): 5.70
    ACD/BCF (pH 5.5): 12540.42
    ACD/KOC (pH 5.5): 29414.00
    ACD/LogD (pH 7.4): 5.72
    ACD/BCF (pH 7.4): 13220.73
    ACD/KOC (pH 7.4): 31009.70
    Polar Surface Area: 72 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 58.2±5.0 dyne/cm
    Molar Volume: 267.4±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-008  (Modified Grain method)
    Subcooled liquid VP: 1.03E-006 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):  0.5355
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.042E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -9.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1103
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8011  (months      )
   Biowin4 (Primary Survey Model) :   2.9689  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3761
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8619
 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):  0.000137 Pa (1.03E-006 mm Hg)
  Log Koa (Koawin est  ): 14.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0218 
       Octanol/air (Koa) model:  25.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.441 
       Mackay model           :  0.636 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.0388 E-12 cm3/molecule-sec
      Half-Life =     0.356 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.273 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.539 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4921
      Log Koc:  3.692 

 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 = 2.918 (BCF = 828.7)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.313E+007  hours   (3.88E+006 days)
    Half-Life from Model Lake : 1.016E+009  hours   (4.233E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       0.000104        8.55         1000       
   Water     7.17            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  11.2            1.3e+004     0          
     Persistence Time: 3.22e+003 hr

    Click to predict properties on the Chemicalize site


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