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ChemSpider 2D Image | 2-[(4,6-Dimethyl-2-pyrimidinyl)amino]-N-phenyl-4,5-dihydro-1H-imidazole-1-carboxamide | C16H18N6O

2-[(4,6-Dimethyl-2-pyrimidinyl)amino]-N-phenyl-4,5-dihydro-1H-imidazole-1-carboxamide

  • Molecular FormulaC16H18N6O
  • Average mass310.354 Da
  • Monoisotopic mass310.154205 Da
  • ChemSpider ID4964382

More details:

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

1H-Imidazole-1-carboxamide, 2-[(4,6-dimethyl-2-pyrimidinyl)amino]-4,5-dihydro-N-phenyl- [ACD/Index Name]
2-[(4,6-Dimethyl-2-pyrimidinyl)amino]-N-phenyl-4,5-dihydro-1H-imidazol-1-carboxamid [German] [ACD/IUPAC Name]
2-[(4,6-Dimethyl-2-pyrimidinyl)amino]-N-phenyl-4,5-dihydro-1H-imidazole-1-carboxamide [ACD/IUPAC Name]
2-[(4,6-Diméthyl-2-pyrimidinyl)amino]-N-phényl-4,5-dihydro-1H-imidazole-1-carboxamide [French] [ACD/IUPAC Name]
{2-[(4,6-dimethylpyrimidin-2-yl)amino](2-imidazolinyl)}-N-benzamide
2-(4,6-Dimethyl-pyrimidin-2-ylamino)-4,5-dihydro-imidazole-1-carboxylic acid phenylamide
2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-phenyl-4,5-dihydro-1H-imidazole-1-carboxamide

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

ASN 13558649 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.677
Molar Refractivity: 88.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.37
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 7.91
ACD/KOC (pH 5.5): 152.70
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 7.94
ACD/KOC (pH 7.4): 153.37
Polar Surface Area: 83 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 52.5±7.0 dyne/cm
Molar Volume: 234.5±7.0 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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-010  (Modified Grain method)
    Subcooled liquid VP: 3.9E-008 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):  199.9
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  178.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.703E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -12.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.836
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6035
   Biowin2 (Non-Linear Model)     :   0.4129
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2507  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1594  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1972
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7797
 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):  5.2E-006 Pa (3.9E-008 mm Hg)
  Log Koa (Koawin est  ): 14.836
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.577 
       Octanol/air (Koa) model:  168 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.9729 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.566 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3135
      Log Koc:  3.496 

 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 = 0.858 (BCF = 7.206)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.758E+011  hours   (1.149E+010 days)
    Half-Life from Model Lake : 3.009E+012  hours   (1.254E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       1.16e-006       3.13         1000       
   Water     22.7            900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  0.0896          8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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