ChemSpider 2D Image | (4,6-Dimethyl-2-pyrimidinyl)(1-naphthylmethyl)cyanamide | C18H16N4

(4,6-Dimethyl-2-pyrimidinyl)(1-naphthylmethyl)cyanamide

  • Molecular FormulaC18H16N4
  • Average mass288.346 Da
  • Monoisotopic mass288.137512 Da
  • ChemSpider ID782043

More details:

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

(4,6-Dimethyl-2-pyrimidinyl)(1-naphthylmethyl)cyanamid [German] [ACD/IUPAC Name]
(4,6-Dimethyl-2-pyrimidinyl)(1-naphthylmethyl)cyanamide [ACD/IUPAC Name]
(4,6-Diméthyl-2-pyrimidinyl)(1-naphtylméthyl)cyanamide [French] [ACD/IUPAC Name]
(4,6-Dimethylpyrimidin-2-yl)(1-naphthylmethyl)cyanamide
Cyanamide, N-(4,6-dimethyl-2-pyrimidinyl)-N-(1-naphthalenylmethyl)- [ACD/Index Name]
(4,6-dimethylpyrimidin-2-yl)(naphthalen-1-ylmethyl)cyanamide
(4,6-dimethylpyrimidin-2-yl)-(naphthalen-1-ylmethyl)cyanamide
(4,6-Dimethyl-pyrimidin-2-yl)-naphthalen-1-ylmethyl-cyanamide
524057-36-1 [RN]
amino(4,6-dimethylpyrimidin-2-yl)(naphthylmethyl)carbonitrile
More...

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

BAS 06107476 [DBID]
MLS000528858 [DBID]
SMR000121333 [DBID]
ZINC00470932 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 506.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±3.0 kJ/mol
    Flash Point: 260.1±32.9 °C
    Index of Refraction: 1.680
    Molar Refractivity: 88.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.25
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 305.89
    ACD/KOC (pH 5.5): 2093.02
    ACD/LogD (pH 7.4): 3.57
    ACD/BCF (pH 7.4): 305.89
    ACD/KOC (pH 7.4): 2093.02
    Polar Surface Area: 53 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 61.5±3.0 dyne/cm
    Molar Volume: 234.6±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.88E-009  (Modified Grain method)
    Subcooled liquid VP: 3.36E-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):  1.191
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.184 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.93E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.873E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -3.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7196
   Biowin2 (Non-Linear Model)     :   0.5171
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4122  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2947  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0527
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6782
 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):  4.48E-005 Pa (3.36E-007 mm Hg)
  Log Koa (Koawin est  ): 8.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.067 
       Octanol/air (Koa) model:  5.22E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.707 
       Mackay model           :  0.843 
       Octanol/air (Koa) model:  0.00416 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.6127 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.768 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.775 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5103
      Log Koc:  3.708 

 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 = 2.980 (BCF = 953.9)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  6.93E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      145.2  hours   (6.05 days)
    Half-Life from Model Lake :       1726  hours   (71.93 days)

 Removal In Wastewater Treatment:
    Total removal:              69.58  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.86  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.111           3.54         1000       
   Water     12.5            900          1000       
   Soil      69.7            1.8e+003     1000       
   Sediment  17.7            8.1e+003     0          
     Persistence Time: 1.36e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement