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ChemSpider 2D Image | Diethylcarbamazine | C10H21N3O

Diethylcarbamazine

  • Molecular FormulaC10H21N3O
  • Average mass199.293 Da
  • Monoisotopic mass199.168457 Da
  • ChemSpider ID2944

More details:



Featured data source



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

1-Diethylcarbamoyl-4-methylpiperazine
1-Diethylcarbamyl-4-methylpiperazine
1-Piperazinecarboxamide, N,N-diethyl-4-methyl- [ACD/Index Name]
202-023-3 [EINECS]
90-89-1 [RN]
Diethyl Carbamazine
Diethylcarbamazine [INN] [Wiki]
Diethylcarbamazinum [Latin] [INN]
Dietilcarbamazina [Spanish] [INN]
N,N-Diethyl-4-methyl-1-piperazincarboxamid [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-19612 [DBID]
AIDS007958 [DBID]
AIDS-007958 [DBID]
BRN 0143029 [DBID]
C07968 [DBID]
DivK1c_000548 [DBID]
KBio1_000548 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 297.4±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.7±3.0 kJ/mol
Flash Point: 116.6±17.7 °C
Index of Refraction: 1.493
Molar Refractivity: 57.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.14
ACD/LogD (pH 5.5): -0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.55
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 2.59
ACD/KOC (pH 7.4): 62.05
Polar Surface Area: 27 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 196.6±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) =  0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00261  (Modified Grain method)
    MP  (exp database):  48 deg C
    Subcooled liquid VP: 0.00424 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):  2.148e+004
       log Kow used: 0.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.009e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.186E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.37  (KowWin est)
  Log Kaw used:  -9.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4474
   Biowin2 (Non-Linear Model)     :   0.1146
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5039  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2722  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2134
   Biowin6 (MITI Non-Linear Model):   0.0994
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9056
 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):  0.565 Pa (0.00424 mm Hg)
  Log Koa (Koawin est  ): 10.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.31E-006 
       Octanol/air (Koa) model:  0.00324 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000192 
       Mackay model           :  0.000424 
       Octanol/air (Koa) model:  0.206 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.0465 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.188 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000308 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  243.5
      Log Koc:  2.386 

 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: 0.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.34E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.904E+008  hours   (7.935E+006 days)
    Half-Life from Model Lake : 2.078E+009  hours   (8.657E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       5.96e-005       2.38         1000       
   Water     44.9            900          1000       
   Soil      55              1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 993 hr




                    

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