ChemSpider 2D Image | Iclaprim | C19H22N4O3

Iclaprim

  • Molecular FormulaC19H22N4O3
  • Average mass354.403 Da
  • Monoisotopic mass354.169189 Da
  • ChemSpider ID184736

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Featured data source



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

2,4-Pyrimidinediamine, 5-[(2-cyclopropyl-7,8-dimethoxy-2H-1-benzopyran-5-yl)methyl]- [ACD/Index Name]
5-[(2-Cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
5-[(2-Cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]-2,4-pyrimidinediamine [ACD/IUPAC Name]
5-[(2-Cyclopropyl-7,8-diméthoxy-2H-chromén-5-yl)méthyl]-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
5-[(2-cyclopropyl-7,8-dimethoxy-2h-chromen-5-yl)methyl]pyrimidine-2,4-diamine
1130072-57-9 [RN]
192314-93-5 [RN]
220629-90-3 [RN]
5-(2-Cyclopropyl-7,8-dimethoxy-2H-chromen-5-ylmethyl)-pyrimidine-2,4-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS037944 [DBID]
AIDS-037944 [DBID]
AR-100 [DBID]
AR-101 [DBID]
AR-102 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 616.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 326.8±34.3 °C
Index of Refraction: 1.666
Molar Refractivity: 98.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 1.09
ACD/KOC (pH 5.5): 14.64
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 21.07
ACD/KOC (pH 7.4): 283.68
Polar Surface Area: 106 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 66.8±3.0 dyne/cm
Molar Volume: 265.9±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.59E-011  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  7.485
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.97528 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.57E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.352E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -12.571  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5617
   Biowin2 (Non-Linear Model)     :   0.8152
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8969  (months      )
   Biowin4 (Primary Survey Model) :   3.2825  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0336
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0345
 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):  1.4E-006 Pa (1.05E-008 mm Hg)
  Log Koa (Koawin est  ): 15.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14 
       Octanol/air (Koa) model:  2.24E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 273.6777 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.139 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.974E+004
      Log Koc:  4.295 

 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 = 1.907 (BCF = 80.69)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  6.57E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.678E+011  hours   (6.99E+009 days)
    Half-Life from Model Lake :  1.83E+012  hours   (7.626E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       3.95e-006       0.64         1000       
   Water     9.42            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.615           1.3e+004     0          
     Persistence Time: 2.8e+003 hr




                    

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