ChemSpider 2D Image | LQ4566500 | C17H31N3O

LQ4566500

  • Molecular FormulaC17H31N3O
  • Average mass293.448 Da
  • Monoisotopic mass293.246704 Da
  • ChemSpider ID19824

More details:

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

225-622-1 [EINECS]
4975-73-9 [RN]
4-Morpholinecarboximidamide, N,N'-dicyclohexyl- [ACD/Index Name]
LQ4566500
MFCD00063252 [MDL number]
N,N'-Dicyclohexyl-4-morpholincarboximidamid [German] [ACD/IUPAC Name]
N,N'-Dicyclohexyl-4-morpholinecarboxamidine
N,N'-Dicyclohexyl-4-morpholinecarboximidamide [ACD/IUPAC Name]
N,N'-Dicyclohexyl-4-morpholinecarboximidamide [French] [ACD/IUPAC Name]
N,N'-Dicyclohexylmorpholine-4-carboximidamide
More...

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

163201_ALDRICH [DBID]
AIDS125293 [DBID]
AIDS-125293 [DBID]
BRN 1080037 [DBID]
CCRIS 4693 [DBID]
NCIOpen2_002996 [DBID]
NSC 67197 [DBID]
NSC67197 [DBID]
U 18177 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 423.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 209.7±31.5 °C
Index of Refraction: 1.600
Molar Refractivity: 84.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 1.06
ACD/KOC (pH 5.5): 9.80
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 1.07
ACD/KOC (pH 7.4): 9.86
Polar Surface Area: 37 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 44.5±7.0 dyne/cm
Molar Volume: 247.5±7.0 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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-006  (Modified Grain method)
    Subcooled liquid VP: 2.26E-005 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):  3.38
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22439 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.330E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -9.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2605
   Biowin2 (Non-Linear Model)     :   0.0101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5420  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4146  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1416
   Biowin6 (MITI Non-Linear Model):   0.0474
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0225
 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):  0.00301 Pa (2.26E-005 mm Hg)
  Log Koa (Koawin est  ): 13.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000996 
       Octanol/air (Koa) model:  7.93 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0347 
       Mackay model           :  0.0738 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.1803 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.517 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0542 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3790
      Log Koc:  3.579 

 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 = 2.544 (BCF = 350.2)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.154E+007  hours   (3.398E+006 days)
    Half-Life from Model Lake : 8.896E+008  hours   (3.706E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       9.08e-005       1.03         1000       
   Water     10.6            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  4.09            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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