ChemSpider 2D Image | MFCD00144781 | CD5N

MFCD00144781

  • Molecular FormulaCD5N
  • Average mass36.088 Da
  • Monoisotopic mass36.073582 Da
  • ChemSpider ID2006153

  • Non-standard isotope - Non-standard isotope

More details:

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

(2H3)Methan(2H2)amin [German] [ACD/IUPAC Name]
(2H3)Methan(2H2)amine [ACD/IUPAC Name]
(2H3)Méthan(2H2)amine [French] [ACD/IUPAC Name]
3767-37-1 [RN]
Methan-d3-amine-d2 [ACD/Index Name]
Methylamine-d5
MFCD00144781
14779-55-6 [RN]
238-848-0 [EINECS]
aminomethane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

589888_ALDRICH [DBID]

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

Density: 0.6±0.1 g/cm3
Boiling Point: -21.1±3.0 °C at 760 mmHg
Vapour Pressure: 3965.3±0.0 mmHg at 25°C
Enthalpy of Vaporization: 25.6±0.0 kJ/mol
Flash Point: -65.9±13.1 °C
Index of Refraction: 1.340
Molar Refractivity: 10.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.66
ACD/LogD (pH 5.5): -3.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 4.1±0.5 10-24cm3
Surface Tension: 18.5±3.0 dyne/cm
Molar Volume: 48.7±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) =  -0.64
    Log Kow (Exper. database match) =  -0.57
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  10.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -98.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -93.4 deg C
    BP  (exp database):  -6.3 deg C
    VP  (exp database):  2.65E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.57 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.08e+006 mg/L (25 deg C)
        Exper. Ref:  SCHWEIZER,AE ET AL. (1978)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1080000.00
       Exper. Ref:  SCHWEIZER,AE ET AL. (1978)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.58E-006  atm-m3/mole
   Group Method:   7.22E-006  atm-m3/mole
   Exper Database: 1.11E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.106E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.57  (exp database)
  Log Kaw used:  -3.343  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.773
      Log Koa (experimental database):  1.900

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8866
   Biowin2 (Non-Linear Model)     :   0.9753
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1550  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8462  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6534
   Biowin6 (MITI Non-Linear Model):   0.7964
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9338
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.53E+005 Pa (2.65E+003 mm Hg)
  Log Koa (Exp database): 1.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.49E-012 
       Octanol/air (Koa) model:  1.95E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.07E-010 
       Mackay model           :  6.79E-010 
       Octanol/air (Koa) model:  1.56E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.2648 E-12 cm3/molecule-sec
      Half-Life =     0.480 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.765 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.93E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.74
      Log Koc:  1.031 

 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: -0.57 (expkow database)

 Volatilization from Water:
    Henry LC:  1.11E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      29.96  hours   (1.249 days)
    Half-Life from Model Lake :      373.6  hours   (15.57 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.78            11.7         1000       
   Water     48.3            360          1000       
   Soil      49.9            720          1000       
   Sediment  0.0885          3.24e+003    0          
     Persistence Time: 319 hr

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