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Search term: 238403-48-0 (Found by approved synonym)
ChemSpider 2D Image | 1-(4-(trifluoromethyl)pyrimidin-2-yl)-1,4-diazepane | C10H13F3N4

1-(4-(trifluoromethyl)pyrimidin-2-yl)-1,4-diazepane

  • Molecular FormulaC10H13F3N4
  • Average mass246.232 Da
  • Monoisotopic mass246.109238 Da
  • ChemSpider ID2062240

More details:

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

1-(4-(trifluoromethyl)pyrimidin-2-yl)-1,4-diazepane
1-[4-(Trifluormethyl)-2-pyrimidinyl]-1,4-diazepan [German] [ACD/IUPAC Name]
1-[4-(Trifluoromethyl)-2-pyrimidinyl]-1,4-diazepane [ACD/IUPAC Name]
1-[4-(Trifluorométhyl)-2-pyrimidinyl]-1,4-diazépane [French] [ACD/IUPAC Name]
1-[4-(TRIFLUOROMETHYL)PYRIMIDIN-2-YL]-1,4-DIAZEPANE
1H-1,4-Diazepine, hexahydro-1-[4-(trifluoromethyl)-2-pyrimidinyl]- [ACD/Index Name]
238403-48-0 [RN]
[238403-48-0] [RN]
1-(4-(TRIFLUOROMETHYL)PYRIMIDIN-2-YL]-1,4-DIAZEPANE
1-[4-(trifluoromethyl) pyrimidin-2-yl]-1,4-diazepane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
Maybridge1_000269 [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: 346.5±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 163.4±30.7 °C
Index of Refraction: 1.481
Molar Refractivity: 55.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): -1.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.14
Polar Surface Area: 41 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 195.4±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000166  (Modified Grain method)
    Subcooled liquid VP: 0.00123 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):  7307
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38118 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.361E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -4.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0585
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9117  (months      )
   Biowin4 (Primary Survey Model) :   2.9734  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0952
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8524
 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):  0.164 Pa (0.00123 mm Hg)
  Log Koa (Koawin est  ): 6.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-005 
       Octanol/air (Koa) model:  1.51E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00066 
       Mackay model           :  0.00146 
       Octanol/air (Koa) model:  0.000121 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.7652 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.745 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  474.7
      Log Koc:  2.676 

 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 = 0.688 (BCF = 4.871)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3662  hours   (152.6 days)
    Half-Life from Model Lake : 4.008E+004  hours   (1670 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.25            5.49         1000       
   Water     34.9            1.44e+003    1000       
   Soil      64.8            2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 987 hr

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