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Search term: MF = 'C_{13}H_{13}Cl_{2}N_{3}O_{2}S'
ChemSpider 2D Image | 4-(3,4-Dichlorophenyl)-N,N-dimethyl-5-(methylsulfonyl)-2-pyrimidinamine | C13H13Cl2N3O2S

4-(3,4-Dichlorophenyl)-N,N-dimethyl-5-(methylsulfonyl)-2-pyrimidinamine

  • Molecular FormulaC13H13Cl2N3O2S
  • Average mass346.232 Da
  • Monoisotopic mass345.010559 Da
  • ChemSpider ID1221743

More details:

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

2-Pyrimidinamine, 4-(3,4-dichlorophenyl)-N,N-dimethyl-5-(methylsulfonyl)- [ACD/Index Name]
4-(3,4-Dichlorophenyl)-N,N-dimethyl-5-(methylsulfonyl)-2-pyrimidinamine [ACD/IUPAC Name]
4-(3,4-Dichlorophényl)-N,N-diméthyl-5-(méthylsulfonyl)-2-pyrimidinamine [French] [ACD/IUPAC Name]
4-(3,4-Dichlorphenyl)-N,N-dimethyl-5-(methylsulfonyl)-2-pyrimidinamin [German] [ACD/IUPAC Name]
251307-31-0 [RN]
4-(3,4-dichlorophenyl)-5-methanesulfonyl-N,N-dimethylpyrimidin-2-amine
MFCD00665512 [MDL number]
N-[4-(3,4-dichlorophenyl)-5-(methylsulfonyl)-2-pyrimidinyl]-N,N-dimethylamine

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

ZINC01393340 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 562.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.5±3.0 kJ/mol
    Flash Point: 293.8±32.9 °C
    Index of Refraction: 1.596
    Molar Refractivity: 83.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.77
    ACD/LogD (pH 5.5): 2.92
    ACD/BCF (pH 5.5): 97.41
    ACD/KOC (pH 5.5): 922.66
    ACD/LogD (pH 7.4): 2.92
    ACD/BCF (pH 7.4): 97.41
    ACD/KOC (pH 7.4): 922.66
    Polar Surface Area: 72 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 54.6±3.0 dyne/cm
    Molar Volume: 244.8±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-009  (Modified Grain method)
    Subcooled liquid VP: 2.58E-007 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):  4.543
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  270.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.272E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -7.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0126
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7660  (months      )
   Biowin4 (Primary Survey Model) :   2.7295  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3563
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6638
 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):  3.44E-005 Pa (2.58E-007 mm Hg)
  Log Koa (Koawin est  ): 10.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0872 
       Octanol/air (Koa) model:  0.0187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.759 
       Mackay model           :  0.875 
       Octanol/air (Koa) model:  0.599 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3201 E-12 cm3/molecule-sec
      Half-Life =     2.476 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.710 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.817 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  623.5
      Log Koc:  2.795 

 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 = 2.147 (BCF = 140.2)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.767E+005  hours   (2.819E+004 days)
    Half-Life from Model Lake : 7.382E+006  hours   (3.076E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.0368          59.4         1000       
   Water     9.08            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.29            1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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