ChemSpider 2D Image | 4,4,6-Trimethyl-1-(2-naphthyl)-3,4-dihydro-2(1H)-pyrimidinethione | C17H18N2S

4,4,6-Trimethyl-1-(2-naphthyl)-3,4-dihydro-2(1H)-pyrimidinethione

  • Molecular FormulaC17H18N2S
  • Average mass282.403 Da
  • Monoisotopic mass282.119080 Da
  • ChemSpider ID601401

More details:

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

2(1H)-Pyrimidinethione, 3,4-dihydro-4,4,6-trimethyl-1-(2-naphthalenyl)- [ACD/Index Name]
4,4,6-Trimethyl-1-(2-naphthyl)-3,4-dihydro-2(1H)-pyrimidinethione [ACD/IUPAC Name]
4,4,6-Trimethyl-1-(2-naphthyl)-3,4-dihydro-2(1H)-pyrimidinthion [German] [ACD/IUPAC Name]
4,4,6-Triméthyl-1-(2-naphtyl)-3,4-dihydro-2(1H)-pyrimidinethione [French] [ACD/IUPAC Name]
1-(β-Naphthyl)-2-thio-4,4,6-trimethyl dihydropyrimidine
1-(β-Naphthyl)-2-thio-4,4,6-trimethyl dihydropyrimidine
2 (1H)-Pyrimidinethione, 3,4-dihydro-4,4, 6-trimethyl-1-(2-naphthalenyl)-
2(1H)-Pyrimidinethione, 3, 4-dihydro-1-(β-naphthyl)-4,4,6-trimethyl-
2(1H)-Pyrimidinethione, 3,4-dihydro-1-(β-naphthyl)-4,4,6-trimethyl-
2(1H)-Pyrimidinethione, 3,4-dihydro-1-(β-naphthyl)-4,4,6-trimethyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0836/0039201 [DBID]
AIDS167224 [DBID]
AIDS-167224 [DBID]
BIM-0015480.P001 [DBID]
CBMicro_015618 [DBID]
EU-0084309 [DBID]
MLS000532356 [DBID]
NSC49835 [DBID]
SMR000137315 [DBID]
USAF K-1357 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 407.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 200.2±26.8 °C
Index of Refraction: 1.690
Molar Refractivity: 89.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 552.89
ACD/KOC (pH 5.5): 3197.25
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 552.91
ACD/KOC (pH 7.4): 3197.37
Polar Surface Area: 47 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 57.4±5.0 dyne/cm
Molar Volume: 232.9±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.48E-009  (Modified Grain method)
    Subcooled liquid VP: 3.63E-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):  35.47
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.042755 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.63E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.789E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -4.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6393
   Biowin2 (Non-Linear Model)     :   0.4917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3088  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4923  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1312
   Biowin6 (MITI Non-Linear Model):   0.0318
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0463
 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):  4.84E-005 Pa (3.63E-007 mm Hg)
  Log Koa (Koawin est  ): 8.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.062 
       Octanol/air (Koa) model:  0.000116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.691 
       Mackay model           :  0.832 
       Octanol/air (Koa) model:  0.00921 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 253.1584 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.507 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.762 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.021E+004
      Log Koc:  4.305 

 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 = 2.590 (BCF = 389.2)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  9.63E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1023  hours   (42.64 days)
    Half-Life from Model Lake : 1.131E+004  hours   (471.1 days)

 Removal In Wastewater Treatment:
    Total removal:              43.67  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.039           0.973        1000       
   Water     16              900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  7.06            8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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