ChemSpider 2D Image | (3-Chlorobenzyl)(4,6-dimethyl-2-pyrimidinyl)cyanamide | C14H13ClN4

(3-Chlorobenzyl)(4,6-dimethyl-2-pyrimidinyl)cyanamide

  • Molecular FormulaC14H13ClN4
  • Average mass272.733 Da
  • Monoisotopic mass272.082886 Da
  • ChemSpider ID826977

More details:

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

(3-Chlorbenzyl)(4,6-dimethyl-2-pyrimidinyl)cyanamid [German] [ACD/IUPAC Name]
(3-Chlorobenzyl)(4,6-dimethyl-2-pyrimidinyl)cyanamide [ACD/IUPAC Name]
(3-Chlorobenzyl)(4,6-diméthyl-2-pyrimidinyl)cyanamide [French] [ACD/IUPAC Name]
(3-Chloro-benzyl)-(4,6-dimethyl-pyrimidin-2-yl)-cyanamide
Cyanamide, N-[(3-chlorophenyl)methyl]-N-(4,6-dimethyl-2-pyrimidinyl)- [ACD/Index Name]
(3-chlorobenzyl)(4,6-dimethylpyrimidin-2-yl)cyanamide
(3-chlorophenyl)methyl-(4,6-dimethylpyrimidin-2-yl)cyanamide
524057-37-2 [RN]
AC1LIBCB
AGN-PC-0JYGWS
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06107477 [DBID]
ZINC00554826 [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: 444.8±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.3±3.0 kJ/mol
    Flash Point: 222.8±29.3 °C
    Index of Refraction: 1.631
    Molar Refractivity: 75.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.61
    ACD/LogD (pH 5.5): 3.36
    ACD/BCF (pH 5.5): 210.39
    ACD/KOC (pH 5.5): 1601.12
    ACD/LogD (pH 7.4): 3.36
    ACD/BCF (pH 7.4): 210.39
    ACD/KOC (pH 7.4): 1601.12
    Polar Surface Area: 53 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 59.1±3.0 dyne/cm
    Molar Volume: 212.5±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-007  (Modified Grain method)
    Subcooled liquid VP: 6.48E-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):  4.161
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.704 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.018E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -2.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5446
   Biowin2 (Non-Linear Model)     :   0.1512
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2402  (months      )
   Biowin4 (Primary Survey Model) :   3.1518  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0248
   Biowin6 (MITI Non-Linear Model):   0.0112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7942
 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):  0.000864 Pa (6.48E-006 mm Hg)
  Log Koa (Koawin est  ): 6.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00347 
       Octanol/air (Koa) model:  2.03E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.111 
       Mackay model           :  0.217 
       Octanol/air (Koa) model:  0.000162 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.3483 E-12 cm3/molecule-sec
      Half-Life =     0.479 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.743 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  729.1
      Log Koc:  2.863 

 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 = 2.570 (BCF = 371.8)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      20.07  hours
    Half-Life from Model Lake :      357.4  hours   (14.89 days)

 Removal In Wastewater Treatment:
    Total removal:              43.73  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.79  percent
    Total to Air:                1.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.318           11.5         1000       
   Water     10              1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  5.51            1.3e+004     0          
     Persistence Time: 1.73e+003 hr

    Click to predict properties on the Chemicalize site


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