ChemSpider 2D Image | 4-(4-Iodo-2-pyrimidinyl)morpholine | C8H10IN3O

4-(4-Iodo-2-pyrimidinyl)morpholine

  • Molecular FormulaC8H10IN3O
  • Average mass291.089 Da
  • Monoisotopic mass290.986847 Da
  • ChemSpider ID713982

More details:

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

4-(4-Iod-2-pyrimidinyl)morpholin [German] [ACD/IUPAC Name]
4-(4-Iodo-2-pyrimidinyl)morpholine [ACD/IUPAC Name]
4-(4-Iodo-2-pyrimidinyl)morpholine [French] [ACD/IUPAC Name]
4-(4-Iodopyrimidin-2-yl)morpholine
Morpholine, 4-(4-iodo-2-pyrimidinyl)- [ACD/Index Name]
845658-53-9 [RN]
AC1LG8TO
AG-B-99231
AGN-PC-0JWHY6
CTK7C3551
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AC-907/25004801 [DBID]
ZINC00331097 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 404.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.6±3.0 kJ/mol
    Flash Point: 198.7±31.5 °C
    Index of Refraction: 1.627
    Molar Refractivity: 57.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.77
    ACD/LogD (pH 5.5): 1.89
    ACD/BCF (pH 5.5): 16.10
    ACD/KOC (pH 5.5): 254.03
    ACD/LogD (pH 7.4): 1.89
    ACD/BCF (pH 7.4): 16.18
    ACD/KOC (pH 7.4): 255.28
    Polar Surface Area: 38 Å2
    Polarizability: 22.7±0.5 10-24cm3
    Surface Tension: 58.6±3.0 dyne/cm
    Molar Volume: 161.3±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.55E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00042 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):  438.8
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4991.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.844E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -4.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7023
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2475  (months      )
   Biowin4 (Primary Survey Model) :   3.0030  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5259
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1669
 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):  0.056 Pa (0.00042 mm Hg)
  Log Koa (Koawin est  ): 6.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.36E-005 
       Octanol/air (Koa) model:  1.29E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00193 
       Mackay model           :  0.00427 
       Octanol/air (Koa) model:  0.000104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.2170 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.489 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0031 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.651 (BCF = 4.479)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3829  hours   (159.5 days)
    Half-Life from Model Lake : 4.191E+004  hours   (1746 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.153           2.98         1000       
   Water     36.5            1.44e+003    1000       
   Soil      63.2            2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 939 hr

    Click to predict properties on the Chemicalize site


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