ChemSpider 2D Image | N-{2-[(4-amino-5-cyano-2-pyrimidinyl)sulfanyl]acetyl}-N'-phenylurea | C14H12N6O2S

N-{2-[(4-amino-5-cyano-2-pyrimidinyl)sulfanyl]acetyl}-N'-phenylurea

  • Molecular FormulaC14H12N6O2S
  • Average mass328.349 Da
  • Monoisotopic mass328.074249 Da
  • ChemSpider ID2094889

More details:

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

2-[(4-Amino-5-cyan-2-pyrimidinyl)sulfanyl]-N-(phenylcarbamoyl)acetamid [German] [ACD/IUPAC Name]
2-[(4-Amino-5-cyano-2-pyrimidinyl)sulfanyl]-N-(phenylcarbamoyl)acetamide [ACD/IUPAC Name]
2-[(4-Amino-5-cyano-2-pyrimidinyl)sulfanyl]-N-(phénylcarbamoyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(4-amino-5-cyano-2-pyrimidinyl)thio]-N-[(phenylamino)carbonyl]- [ACD/Index Name]
N-{2-[(4-amino-5-cyano-2-pyrimidinyl)sulfanyl]acetyl}-N'-phenylurea
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(phenylcarbamoyl)acetamide
3-{2-[(4-amino-5-cyanopyrimidin-2-yl)sulfanyl]acetyl}-1-phenylurea
724702-92-5 [RN]
AC1MDTHG
AC1Q52SZ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-476/43380253 [DBID]
Maybridge4_001814 [DBID]
ZINC04335094 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.691
    Molar Refractivity: 84.7±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.68
    ACD/LogD (pH 5.5): 2.05
    ACD/BCF (pH 5.5): 21.28
    ACD/KOC (pH 5.5): 310.57
    ACD/LogD (pH 7.4): 2.03
    ACD/BCF (pH 7.4): 20.37
    ACD/KOC (pH 7.4): 297.29
    Polar Surface Area: 159 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 91.1±5.0 dyne/cm
    Molar Volume: 221.3±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) =  0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-014  (Modified Grain method)
    Subcooled liquid VP: 1.11E-011 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):  190.2
       log Kow used: 0.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1881.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.13E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.543E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.08  (KowWin est)
  Log Kaw used:  -18.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7926
   Biowin2 (Non-Linear Model)     :   0.9470
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2782  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2053  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2520
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2299
 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):  1.48E-009 Pa (1.11E-011 mm Hg)
  Log Koa (Koawin est  ): 18.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E+003 
       Octanol/air (Koa) model:  7.91E+005 
   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 =  49.1521 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.611 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    :  207.5
      Log Koc:  2.317 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.08 (estimated)

 Volatilization from Water:
    Henry LC:  9.13E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.162E+017  hours   (4.842E+015 days)
    Half-Life from Model Lake : 1.268E+018  hours   (5.282E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.96e-008       5.22         1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 983 hr

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