ChemSpider 2D Image | Carbachol | C6H15N2O2

Carbachol

  • Molecular FormulaC6H15N2O2
  • Average mass147.195 Da
  • Monoisotopic mass147.112808 Da
  • ChemSpider ID2454

  • Charge - Charge

More details:

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

2-(Carbamoyloxy)-N,N,N-trimethylethanaminium [ACD/IUPAC Name]
2-(Carbamoyloxy)-N,N,N-trimethylethanaminium [German] [ACD/IUPAC Name]
2-(Carbamoyloxy)-N,N,N-triméthyléthanaminium [French] [ACD/IUPAC Name]
2-[Hydroxy(imino)methoxy]-N,N,N-trimethylethanaminium [German] [ACD/IUPAC Name]
2-[Hydroxy(imino)methoxy]-N,N,N-trimethylethanaminium [ACD/IUPAC Name]
2-[Hydroxy(imino)méthoxy]-N,N,N-triméthyléthanaminium [French] [ACD/IUPAC Name]
462-58-8 [RN]
Carbachol [BAN] [INN] [JAN] [Wiki]
Carbamylcholine [Wiki]
Carbamylcholine cation
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BPBio1_001055 [DBID]
BSPBio_000959 [DBID]
BSPBio_001927 [DBID]
DivK1c_000725 [DBID]
IDI1_000725 [DBID]
KBio1_000725 [DBID]
KBio2_000514 [DBID]
KBio2_003082 [DBID]
KBio2_005650 [DBID]
KBio3_001147 [DBID]
More...

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -3.90
ACD/LogD (pH 5.5): -4.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 52 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.05E-007  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  1e+006
       log Kow used: -3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18365 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.365E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.78  (KowWin est)
  Log Kaw used:  -15.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7570
   Biowin2 (Non-Linear Model)     :   0.8730
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8272  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8290  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3216
   Biowin6 (MITI Non-Linear Model):   0.4669
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2116
 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):  0.00197 Pa (1.48E-005 mm Hg)
  Log Koa (Koawin est  ): 12.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00152 
       Octanol/air (Koa) model:  0.334 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0521 
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6928 E-12 cm3/molecule-sec
      Half-Life =     0.471 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.656 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0802 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.19
      Log Koc:  1.450 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.602E-005  L/mol-sec
  Kb Half-Life at pH 8:     332.653  years  
  Kb Half-Life at pH 7:    3326.534  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -3.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.384E+014  hours   (9.932E+012 days)
    Half-Life from Model Lake :   2.6E+015  hours   (1.083E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       7.49e-011       11.3         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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