ChemSpider 2D Image | 4,4,6-Trimethyl-1-(3-nitrophenyl)-1,4-dihydropyrimidine-2-thiol | C13H15N3O2S

4,4,6-Trimethyl-1-(3-nitrophenyl)-1,4-dihydropyrimidine-2-thiol

  • Molecular FormulaC13H15N3O2S
  • Average mass277.342 Da
  • Monoisotopic mass277.088501 Da
  • ChemSpider ID2298912

More details:

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

2(1H)-Pyrimidinethione, 3,4-dihydro-4,4,6-trimethyl-1-(3-nitrophenyl)- [ACD/Index Name]
2-pyrimidinethiol, 1,4-dihydro-4,4,6-trimethyl-1-(3-nitrophenyl)-
4,4,6-Trimethyl-1-(3-nitrophenyl)-1,4-dihydropyrimidine-2-thiol
4,4,6-Trimethyl-1-(3-nitrophenyl)-3,4-dihydro-2(1H)-pyrimidinethione [ACD/IUPAC Name]
4,4,6-Triméthyl-1-(3-nitrophényl)-3,4-dihydro-2(1H)-pyrimidinethione [French] [ACD/IUPAC Name]
4,4,6-Trimethyl-1-(3-nitrophenyl)-3,4-dihydro-2(1H)-pyrimidinthion [German] [ACD/IUPAC Name]
1-(3-Nitrophenyl)-2-thio-4,4,6-trimethyl dihydropyrimidine
1-(3-nitrophenyl)-4,4,6-trimethyl-1H,4H-pyrimidine-2-thiol
2 (1H)-Pyrimidinethione, 3,4-dihydro-4,4, 6-trimethyl-1-(3-nitrophenyl)-
2(1H)-Pyrimidinethione, 3,4-dihydro-1-(m-nitrophenyl)-4,4,6-trimethyl-
More...

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

NSC 49831 [DBID]
NSC49831 [DBID]
USAF K-1352 [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: 389.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 189.1±30.7 °C
Index of Refraction: 1.656
Molar Refractivity: 77.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.49
ACD/KOC (pH 5.5): 373.09
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 27.49
ACD/KOC (pH 7.4): 373.08
Polar Surface Area: 93 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 62.5±5.0 dyne/cm
Molar Volume: 210.9±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-008  (Modified Grain method)
    Subcooled liquid VP: 8.66E-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):  223.3
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.95315 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.056E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -5.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3367
   Biowin2 (Non-Linear Model)     :   0.0780
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1504  (months      )
   Biowin4 (Primary Survey Model) :   3.3912  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0660
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9740
 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):  0.000115 Pa (8.66E-007 mm Hg)
  Log Koa (Koawin est  ): 8.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.026 
       Octanol/air (Koa) model:  0.000126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.484 
       Mackay model           :  0.675 
       Octanol/air (Koa) model:  0.00995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.6955 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.100 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): 0.58 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  350.7
      Log Koc:  2.545 

 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 = 1.544 (BCF = 35.02)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.507E+004  hours   (1044 days)
    Half-Life from Model Lake : 2.736E+005  hours   (1.14E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.00  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       0.0525          2.02         1000       
   Water     15.9            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  0.322           1.3e+004     0          
     Persistence Time: 1.61e+003 hr

Click to predict properties on the Chemicalize site


Advertisement