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Search term: MF = 'C_{14}H_{13}N_{5}O_{2}'
ChemSpider 2D Image | (4,6-Dimethyl-2-pyrimidinyl)(3-nitrobenzyl)cyanamide | C14H13N5O2

(4,6-Dimethyl-2-pyrimidinyl)(3-nitrobenzyl)cyanamide

  • Molecular FormulaC14H13N5O2
  • Average mass283.285 Da
  • Monoisotopic mass283.106934 Da
  • ChemSpider ID781308

More details:

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

(4,6-Dimethyl-2-pyrimidinyl)(3-nitrobenzyl)cyanamid [German] [ACD/IUPAC Name]
(4,6-Dimethyl-2-pyrimidinyl)(3-nitrobenzyl)cyanamide [ACD/IUPAC Name]
(4,6-Diméthyl-2-pyrimidinyl)(3-nitrobenzyl)cyanamide [French] [ACD/IUPAC Name]
Cyanamide, N-(4,6-dimethyl-2-pyrimidinyl)-N-[(3-nitrophenyl)methyl]- [ACD/Index Name]
(4,6-dimethylpyrimidin-2-yl)(3-nitrobenzyl)cyanamide
(4,6-Dimethyl-pyrimidin-2-yl)-(3-nitro-benzyl)-cyanamide
(4,6-dimethylpyrimidin-2-yl)-[(3-nitrophenyl)methyl]cyanamide
524057-38-3 [RN]
amino(4,6-dimethylpyrimidin-2-yl)[(3-nitrophenyl)methyl]carbonitrile
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]

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

ZINC00469994 [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: 503.0±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±3.0 kJ/mol
    Flash Point: 258.0±30.7 °C
    Index of Refraction: 1.649
    Molar Refractivity: 77.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.75
    ACD/LogD (pH 5.5): 2.43
    ACD/BCF (pH 5.5): 41.59
    ACD/KOC (pH 5.5): 501.74
    ACD/LogD (pH 7.4): 2.43
    ACD/BCF (pH 7.4): 41.59
    ACD/KOC (pH 7.4): 501.74
    Polar Surface Area: 99 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 67.6±3.0 dyne/cm
    Molar Volume: 212.3±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-016  (Modified Grain method)
    Subcooled liquid VP: 1.4E-013 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):  1375
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  168.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.75E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.039E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -14.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.719
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7215
   Biowin2 (Non-Linear Model)     :   0.5314
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4212  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3005  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0746
   Biowin6 (MITI Non-Linear Model):   0.0129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8296
 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):  1.87E-011 Pa (1.4E-013 mm Hg)
  Log Koa (Koawin est  ): 15.719
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E+005 
       Octanol/air (Koa) model:  1.29E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.9758 E-12 cm3/molecule-sec
      Half-Life =     0.535 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.425 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2223
      Log Koc:  3.347 

 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 = 0.239 (BCF = 1.735)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  7.75E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.274E+013  hours   (5.307E+011 days)
    Half-Life from Model Lake :  1.39E+014  hours   (5.79E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.0106          12.8         1000       
   Water     37.8            900          1000       
   Soil      62.1            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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